N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide

C31H32N2O3 — CID 89283037

About N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide

N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide (PubChem CID 89283037) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide
• PubChem CID: 89283037
• Molecular Formula: C31H32N2O3
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.24
• IUPAC Name: N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide
• SMILES: Cc1c(C)n(Cc2cccc(OCC=O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
• InChI: InChI=1S/C31H32N2O3/c1-20-22(3)33(19-23-6-4-9-28(16-23)36-15-14-34)30-13-12-27(18-29(20)30)31(35)32-21(2)25-7-5-8-26(17-25)24-10-11-24/h4-9,12-14,16-18,21,24H,10-11,15,19H2,1-3H3,(H,32,35)/t21-/m0/s1
• InChIKey: UAAYXJLRJGCNKU-NRFANRHFSA-N
• XLogP: 6.25
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide?

The IUPAC name of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide (CID 89283037) is N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide?

The canonical SMILES for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide is Cc1c(C)n(Cc2cccc(OCC=O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.

What is the InChIKey of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide?

The InChIKey is UAAYXJLRJGCNKU-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-20-22(3)33(19-23-6-4-9-28(16-23)36-15-14-34)30-13-12-27(18-29(20)30)31(35)32-21(2)25-7-5-8-26(17-25)24-10-11-24/h4-9,12-14,16-18,21,24H,10-11,15,19H2,1-3H3,(H,32,35)/t21-/m0/s1.

What are the key properties of N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide?

N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 89283037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).