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

C31H31N3O3 — CID 122600761

IUPAC(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1ccccc1CN1C(=O)CN(C(=O)c2cc3cc(C4CC4)ccc3[nH]2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H31N3O3/c1-37-29-10-6-5-9-24(29)18-34-26(15-21-7-3-2-4-8-21)19-33(20-30(34)35)31(36)28-17-25-16-23(22-11-12-22)13-14-27(25)32-28/h2-10,13-14,16-17,22,26,32H,11-12,15,18-20H2,1H3/t26-/m0/s1
InChIKeyRVNYHDSAMRFTAB-SANMLTNESA-N
MW493.61 g/mol
LogP5.15
Rot. Bonds7

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

(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 122600761) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one
PubChem CID122600761
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1ccccc1CN1C(=O)CN(C(=O)c2cc3cc(C4CC4)ccc3[nH]2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H31N3O3/c1-37-29-10-6-5-9-24(29)18-34-26(15-21-7-3-2-4-8-21)19-33(20-30(34)35)31(36)28-17-25-16-23(22-11-12-22)13-14-27(25)32-28/h2-10,13-14,16-17,22,26,32H,11-12,15,18-20H2,1H3/t26-/m0/s1
InChIKeyRVNYHDSAMRFTAB-SANMLTNESA-N
XLogP5.15
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.15
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-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one (CID 122600761) is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one is COc1ccccc1CN1C(=O)CN(C(=O)c2cc3cc(C4CC4)ccc3[nH]2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is RVNYHDSAMRFTAB-SANMLTNESA-N. The full InChI is InChI=1S/C31H31N3O3/c1-37-29-10-6-5-9-24(29)18-34-26(15-21-7-3-2-4-8-21)19-33(20-30(34)35)31(36)28-17-25-16-23(22-11-12-22)13-14-27(25)32-28/h2-10,13-14,16-17,22,26,32H,11-12,15,18-20H2,1H3/t26-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 493.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[(2-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).