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

C31H33N3O4 — CID 122600598

IUPAC(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(C)C)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H33N3O4/c1-21(2)38-27-11-7-10-23(15-27)18-34-25(14-22-8-5-4-6-9-22)19-33(20-30(34)35)31(36)29-17-24-16-26(37-3)12-13-28(24)32-29/h4-13,15-17,21,25,32H,14,18-20H2,1-3H3/t25-/m0/s1
InChIKeyCRCHJLBKFRTSBQ-VWLOTQADSA-N
MW511.62 g/mol
LogP5.06
Rot. Bonds8

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

(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one (PubChem CID 122600598) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one
PubChem CID122600598
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(C)C)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H33N3O4/c1-21(2)38-27-11-7-10-23(15-27)18-34-25(14-22-8-5-4-6-9-22)19-33(20-30(34)35)31(36)29-17-24-16-26(37-3)12-13-28(24)32-29/h4-13,15-17,21,25,32H,14,18-20H2,1-3H3/t25-/m0/s1
InChIKeyCRCHJLBKFRTSBQ-VWLOTQADSA-N
XLogP5.06
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one (CID 122600598) is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(C)C)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one?
The InChIKey is CRCHJLBKFRTSBQ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-21(2)38-27-11-7-10-23(15-27)18-34-25(14-22-8-5-4-6-9-22)19-33(20-30(34)35)31(36)29-17-24-16-26(37-3)12-13-28(24)32-29/h4-13,15-17,21,25,32H,14,18-20H2,1-3H3/t25-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one has a molecular weight of 511.62 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).