(6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C30H28N4O3 — CID 122600907

IUPAC(6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cc5ccccc5[nH]4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C30H28N4O3/c1-37-25-11-12-27-22(15-25)16-28(32-27)30(36)33-18-24(13-20-7-3-2-4-8-20)34(29(35)19-33)17-23-14-21-9-5-6-10-26(21)31-23/h2-12,14-16,24,31-32H,13,17-19H2,1H3/t24-/m0/s1
InChIKeyWCEITQQPJSZKDO-DEOSSOPVSA-N
MW492.58 g/mol
LogP4.75
Rot. Bonds6

About (6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600907) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is (6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600907
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name(6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cc5ccccc5[nH]4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C30H28N4O3/c1-37-25-11-12-27-22(15-25)16-28(32-27)30(36)33-18-24(13-20-7-3-2-4-8-20)34(29(35)19-33)17-23-14-21-9-5-6-10-26(21)31-23/h2-12,14-16,24,31-32H,13,17-19H2,1H3/t24-/m0/s1
InChIKeyWCEITQQPJSZKDO-DEOSSOPVSA-N
XLogP4.75
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600907) is (6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cc5ccccc5[nH]4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is WCEITQQPJSZKDO-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-37-25-11-12-27-22(15-25)16-28(32-27)30(36)33-18-24(13-20-7-3-2-4-8-20)34(29(35)19-33)17-23-14-21-9-5-6-10-26(21)31-23/h2-12,14-16,24,31-32H,13,17-19H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 492.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-(1H-indol-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).