(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

C31H31N3O2 — CID 122600763

IUPAC(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
SMILESCc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C5CC5)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C31H31N3O2/c1-21-6-5-9-23(14-21)18-34-27(15-22-7-3-2-4-8-22)19-33(20-30(34)35)31(36)29-17-26-16-25(24-10-11-24)12-13-28(26)32-29/h2-9,12-14,16-17,24,27,32H,10-11,15,18-20H2,1H3/t27-/m0/s1
InChIKeyHSXKBCTZOJXEQT-MHZLTWQESA-N
MW477.61 g/mol
LogP5.45
Rot. Bonds6

About (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one (PubChem CID 122600763) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
PubChem CID122600763
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
SMILESCc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C5CC5)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C31H31N3O2/c1-21-6-5-9-23(14-21)18-34-27(15-22-7-3-2-4-8-22)19-33(20-30(34)35)31(36)29-17-26-16-25(24-10-11-24)12-13-28(26)32-29/h2-9,12-14,16-17,24,27,32H,10-11,15,18-20H2,1H3/t27-/m0/s1
InChIKeyHSXKBCTZOJXEQT-MHZLTWQESA-N
XLogP5.45
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one (CID 122600763) is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one is Cc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C5CC5)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
The InChIKey is HSXKBCTZOJXEQT-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31N3O2/c1-21-6-5-9-23(14-21)18-34-27(15-22-7-3-2-4-8-22)19-33(20-30(34)35)31(36)29-17-26-16-25(24-10-11-24)12-13-28(26)32-29/h2-9,12-14,16-17,24,27,32H,10-11,15,18-20H2,1H3/t27-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one has a molecular weight of 477.61 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).