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

C32H33N3O3 — CID 155563516

IUPAC(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one
SMILESCC(O)c1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C5CC5)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C32H33N3O3/c1-21(36)25-9-5-8-23(14-25)18-35-28(15-22-6-3-2-4-7-22)19-34(20-31(35)37)32(38)30-17-27-16-26(24-10-11-24)12-13-29(27)33-30/h2-9,12-14,16-17,21,24,28,33,36H,10-11,15,18-20H2,1H3/t21?,28-/m0/s1
InChIKeyFDCMPVGXWHJNRY-QVWGJOIVSA-N
MW507.63 g/mol
LogP5.19
Rot. Bonds7

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

(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one (PubChem CID 155563516) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one
PubChem CID155563516
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one
SMILESCC(O)c1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C5CC5)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C32H33N3O3/c1-21(36)25-9-5-8-23(14-25)18-35-28(15-22-6-3-2-4-7-22)19-34(20-31(35)37)32(38)30-17-27-16-26(24-10-11-24)12-13-29(27)33-30/h2-9,12-14,16-17,21,24,28,33,36H,10-11,15,18-20H2,1H3/t21?,28-/m0/s1
InChIKeyFDCMPVGXWHJNRY-QVWGJOIVSA-N
XLogP5.19
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one (CID 155563516) is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one is CC(O)c1cccc(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-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is FDCMPVGXWHJNRY-QVWGJOIVSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-21(36)25-9-5-8-23(14-25)18-35-28(15-22-6-3-2-4-7-22)19-34(20-31(35)37)32(38)30-17-27-16-26(24-10-11-24)12-13-29(27)33-30/h2-9,12-14,16-17,21,24,28,33,36H,10-11,15,18-20H2,1H3/t21?,28-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 507.63 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(1-hydroxyethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 155563516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).