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

C26H26N4O3 — CID 122600577

IUPAC(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc[nH]4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C26H26N4O3/c1-33-22-9-10-23-19(13-22)14-24(28-23)26(32)29-16-21(12-18-6-3-2-4-7-18)30(25(31)17-29)15-20-8-5-11-27-20/h2-11,13-14,21,27-28H,12,15-17H2,1H3/t21-/m0/s1
InChIKeyKGBYBEBVCYTASJ-NRFANRHFSA-N
MW442.52 g/mol
LogP3.60
Rot. Bonds6

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

(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one (PubChem CID 122600577) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one
PubChem CID122600577
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc[nH]4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C26H26N4O3/c1-33-22-9-10-23-19(13-22)14-24(28-23)26(32)29-16-21(12-18-6-3-2-4-7-18)30(25(31)17-29)15-20-8-5-11-27-20/h2-11,13-14,21,27-28H,12,15-17H2,1H3/t21-/m0/s1
InChIKeyKGBYBEBVCYTASJ-NRFANRHFSA-N
XLogP3.60
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one (CID 122600577) is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc[nH]4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one?
The InChIKey is KGBYBEBVCYTASJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-33-22-9-10-23-19(13-22)14-24(28-23)26(32)29-16-21(12-18-6-3-2-4-7-18)30(25(31)17-29)15-20-8-5-11-27-20/h2-11,13-14,21,27-28H,12,15-17H2,1H3/t21-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one?
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one has a molecular weight of 442.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-(1H-pyrrol-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 122600577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).