1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide

C32H33ClN2O3 — CID 89283164

About 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide

1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide (PubChem CID 89283164) has the molecular formula C32H33ClN2O3 and a molecular weight of 529.08 g/mol. Its IUPAC name is 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
• PubChem CID: 89283164
• Molecular Formula: C32H33ClN2O3
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.22
• IUPAC Name: 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
• SMILES: Cc1c(C)n(Cc2ccc(O[C@@H](C)C=O)c(Cl)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
• InChI: InChI=1S/C32H33ClN2O3/c1-19(18-36)38-31-13-8-23(14-29(31)33)17-35-22(4)20(2)28-16-27(11-12-30(28)35)32(37)34-21(3)25-6-5-7-26(15-25)24-9-10-24/h5-8,11-16,18-19,21,24H,9-10,17H2,1-4H3,(H,34,37)/t19-,21-/m0/s1
• InChIKey: RAILNKMDHLHDPE-FPOVZHCZSA-N
• XLogP: 7.29
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	7.29
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 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?

The IUPAC name of 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide (CID 89283164) is 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide.

What is the SMILES notation for 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?

The canonical SMILES for 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide is Cc1c(C)n(Cc2ccc(O[C@@H](C)C=O)c(Cl)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.

What is the InChIKey of 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?

The InChIKey is RAILNKMDHLHDPE-FPOVZHCZSA-N. The full InChI is InChI=1S/C32H33ClN2O3/c1-19(18-36)38-31-13-8-23(14-29(31)33)17-35-22(4)20(2)28-16-27(11-12-30(28)35)32(37)34-21(3)25-6-5-7-26(15-25)24-9-10-24/h5-8,11-16,18-19,21,24H,9-10,17H2,1-4H3,(H,34,37)/t19-,21-/m0/s1.

What are the key properties of 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide?

1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 529.08 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 89283164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).