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

C31H31N3O3 — CID 122600719

IUPAC(6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC5CC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H31N3O3/c1-21-10-13-28-24(14-21)17-29(32-28)31(36)33-19-25(15-22-6-3-2-4-7-22)34(30(35)20-33)18-23-8-5-9-27(16-23)37-26-11-12-26/h2-10,13-14,16-17,25-26,32H,11-12,15,18-20H2,1H3/t25-/m0/s1
InChIKeyLMIQRIWZZQUGMT-VWLOTQADSA-N
MW493.61 g/mol
LogP5.11
Rot. Bonds7

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

(6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600719) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600719
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name(6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC5CC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H31N3O3/c1-21-10-13-28-24(14-21)17-29(32-28)31(36)33-19-25(15-22-6-3-2-4-7-22)34(30(35)20-33)18-23-8-5-9-27(16-23)37-26-11-12-26/h2-10,13-14,16-17,25-26,32H,11-12,15,18-20H2,1H3/t25-/m0/s1
InChIKeyLMIQRIWZZQUGMT-VWLOTQADSA-N
XLogP5.11
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one (CID 122600719) is (6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one is Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC5CC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is LMIQRIWZZQUGMT-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-21-10-13-28-24(14-21)17-29(32-28)31(36)33-19-25(15-22-6-3-2-4-7-22)34(30(35)20-33)18-23-8-5-9-27(16-23)37-26-11-12-26/h2-10,13-14,16-17,25-26,32H,11-12,15,18-20H2,1H3/t25-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 493.61 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[(3-cyclopropyloxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).