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

C28H27N3O3 — CID 122601009

IUPAC(6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc4[nH]ccc4c3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C28H27N3O3/c1-34-25-9-5-8-21(15-25)17-31-24(14-20-6-3-2-4-7-20)18-30(19-27(31)32)28(33)23-10-11-26-22(16-23)12-13-29-26/h2-13,15-16,24,29H,14,17-19H2,1H3/t24-/m0/s1
InChIKeyUVNWEFQGEQSELR-DEOSSOPVSA-N
MW453.54 g/mol
LogP4.27
Rot. Bonds6

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

(6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 122601009) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
PubChem CID122601009
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3ccc4[nH]ccc4c3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C28H27N3O3/c1-34-25-9-5-8-21(15-25)17-31-24(14-20-6-3-2-4-7-20)18-30(19-27(31)32)28(33)23-10-11-26-22(16-23)12-13-29-26/h2-13,15-16,24,29H,14,17-19H2,1H3/t24-/m0/s1
InChIKeyUVNWEFQGEQSELR-DEOSSOPVSA-N
XLogP4.27
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (CID 122601009) is (6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3ccc4[nH]ccc4c3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is UVNWEFQGEQSELR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-34-25-9-5-8-21(15-25)17-31-24(14-20-6-3-2-4-7-20)18-30(19-27(31)32)28(33)23-10-11-26-22(16-23)12-13-29-26/h2-13,15-16,24,29H,14,17-19H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 453.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(1H-indole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122601009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).