(6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

C31H30N4O4 — CID 122600567

IUPAC(6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H30N4O4/c1-38-24-7-5-6-20(12-24)17-35-23(13-22-16-32-28-9-4-3-8-26(22)28)18-34(19-30(35)36)31(37)29-15-21-14-25(39-2)10-11-27(21)33-29/h3-12,14-16,23,32-33H,13,17-19H2,1-2H3/t23-/m0/s1
InChIKeyBRHMZXLPRDSQSQ-QHCPKHFHSA-N
MW522.61 g/mol
LogP4.76
Rot. Bonds7

About (6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

(6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 122600567) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is (6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
PubChem CID122600567
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Name(6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C31H30N4O4/c1-38-24-7-5-6-20(12-24)17-35-23(13-22-16-32-28-9-4-3-8-26(22)28)18-34(19-30(35)36)31(37)29-15-21-14-25(39-2)10-11-27(21)33-29/h3-12,14-16,23,32-33H,13,17-19H2,1-2H3/t23-/m0/s1
InChIKeyBRHMZXLPRDSQSQ-QHCPKHFHSA-N
XLogP4.76
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (CID 122600567) is (6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of (6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is BRHMZXLPRDSQSQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-38-24-7-5-6-20(12-24)17-35-23(13-22-16-32-28-9-4-3-8-26(22)28)18-34(19-30(35)36)31(37)29-15-21-14-25(39-2)10-11-27(21)33-29/h3-12,14-16,23,32-33H,13,17-19H2,1-2H3/t23-/m0/s1.
What are the key properties of (6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
(6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 522.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1H-indol-3-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).