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

C30H31N3O4 — CID 122600556

IUPAC(6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H31N3O4/c1-3-37-26-11-7-10-22(15-26)18-33-24(14-21-8-5-4-6-9-21)19-32(20-29(33)34)30(35)28-17-23-16-25(36-2)12-13-27(23)31-28/h4-13,15-17,24,31H,3,14,18-20H2,1-2H3/t24-/m0/s1
InChIKeyRMFTUGYVIYYOOZ-DEOSSOPVSA-N
MW497.60 g/mol
LogP4.67
Rot. Bonds8

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

(6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600556) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600556
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name(6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H31N3O4/c1-3-37-26-11-7-10-22(15-26)18-33-24(14-21-8-5-4-6-9-21)19-32(20-29(33)34)30(35)28-17-23-16-25(36-2)12-13-27(23)31-28/h4-13,15-17,24,31H,3,14,18-20H2,1-2H3/t24-/m0/s1
InChIKeyRMFTUGYVIYYOOZ-DEOSSOPVSA-N
XLogP4.67
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600556) is (6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is CCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is RMFTUGYVIYYOOZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-3-37-26-11-7-10-22(15-26)18-33-24(14-21-8-5-4-6-9-21)19-32(20-29(33)34)30(35)28-17-23-16-25(36-2)12-13-27(23)31-28/h4-13,15-17,24,31H,3,14,18-20H2,1-2H3/t24-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 497.60 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[(3-ethoxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).