(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one

C31H31N3O3 — CID 122600588

IUPAC(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one
SMILESO=C(c1cc2c(OCC3CC3)cccc2[nH]1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C31H31N3O3/c35-30-20-33(31(36)28-17-26-27(32-28)12-7-13-29(26)37-21-24-14-15-24)19-25(16-22-8-3-1-4-9-22)34(30)18-23-10-5-2-6-11-23/h1-13,17,24-25,32H,14-16,18-21H2/t25-/m0/s1
InChIKeyQISQZWDYIKZZLE-VWLOTQADSA-N
MW493.61 g/mol
LogP5.05
Rot. Bonds8

About (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one

(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one (PubChem CID 122600588) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one
PubChem CID122600588
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one
SMILESO=C(c1cc2c(OCC3CC3)cccc2[nH]1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C31H31N3O3/c35-30-20-33(31(36)28-17-26-27(32-28)12-7-13-29(26)37-21-24-14-15-24)19-25(16-22-8-3-1-4-9-22)34(30)18-23-10-5-2-6-11-23/h1-13,17,24-25,32H,14-16,18-21H2/t25-/m0/s1
InChIKeyQISQZWDYIKZZLE-VWLOTQADSA-N
XLogP5.05
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one?
The IUPAC name of (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one (CID 122600588) is (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one.
What is the SMILES notation for (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one?
The canonical SMILES for (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one is O=C(c1cc2c(OCC3CC3)cccc2[nH]1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one?
The InChIKey is QISQZWDYIKZZLE-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31N3O3/c35-30-20-33(31(36)28-17-26-27(32-28)12-7-13-29(26)37-21-24-14-15-24)19-25(16-22-8-3-1-4-9-22)34(30)18-23-10-5-2-6-11-23/h1-13,17,24-25,32H,14-16,18-21H2/t25-/m0/s1.
What are the key properties of (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one?
(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one has a molecular weight of 493.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)-1H-indole-2-carbonyl]piperazin-2-one is sourced from PubChem (CID 122600588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).