COC(=O)C1=CC2=C(C=C1)NC=C2CCCCN3CCN(CC3)C4=CC5=C(C=C4)OCCO5
Name: methyl 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
SMILES: COC(=O)C1=CC2=C(C=C1)NC=C2CCCCN3CCN(CC3)C4=CC5=C(C=C4)OCCO5

Molecular Processing

Molecular formula
C26H31N3O4
Molecular weight
449.55
Exact mass
449.2315
XLogP
3.87
TPSA
67.03
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
33
Rings
5
Aromatic rings
3
Saturated rings
1
Aliphatic rings
2
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.423
Molar refractivity
128.66

Supplementary Information

InChIKey: MDHVRPTXQRFWPA-UHFFFAOYSA-N
Synonyme
CHEMBL188848SCHEMBL9461349MDHVRPTXQRFWPA-UHFFFAOYSA-NBDBM501520186-[4-(4-(5-methoxycarbonyl indol-3-yl)butyl)piperazino]-1,4-benzodioxane3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid methyl ester
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