(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one

C31H30N4O3 — CID 122600978

IUPAC(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H30N4O3/c1-33-13-12-23-9-8-22(15-29(23)33)18-35-25(14-21-6-4-3-5-7-21)19-34(20-30(35)36)31(37)28-17-24-16-26(38-2)10-11-27(24)32-28/h3-13,15-17,25,32H,14,18-20H2,1-2H3/t25-/m0/s1
InChIKeyJONWFOCOTFRTBB-VWLOTQADSA-N
MW506.61 g/mol
LogP4.76
Rot. Bonds6

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

(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one (PubChem CID 122600978) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one
PubChem CID122600978
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H30N4O3/c1-33-13-12-23-9-8-22(15-29(23)33)18-35-25(14-21-6-4-3-5-7-21)19-34(20-30(35)36)31(37)28-17-24-16-26(38-2)10-11-27(24)32-28/h3-13,15-17,25,32H,14,18-20H2,1-2H3/t25-/m0/s1
InChIKeyJONWFOCOTFRTBB-VWLOTQADSA-N
XLogP4.76
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.76
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-[(1-methylindol-6-yl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one (CID 122600978) is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one?
The InChIKey is JONWFOCOTFRTBB-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-33-13-12-23-9-8-22(15-29(23)33)18-35-25(14-21-6-4-3-5-7-21)19-34(20-30(35)36)31(37)28-17-24-16-26(38-2)10-11-27(24)32-28/h3-13,15-17,25,32H,14,18-20H2,1-2H3/t25-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-methylindol-6-yl)methyl]piperazin-2-one has a molecular weight of 506.61 g/mol, XLogP of 4.76, 6 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-[(1-methylindol-6-yl)methyl]piperazin-2-one is sourced from PubChem (CID 122600978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).