2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide

C33H38N2O3 — CID 89283033

About 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide

2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (PubChem CID 89283033) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
• PubChem CID: 89283033
• Molecular Formula: C33H38N2O3
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.29
• IUPAC Name: 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
• SMILES: Cc1c(C)n(Cc2cccc(OC(C)(C)C=O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
• InChI: InChI=1S/C33H38N2O3/c1-21(2)26-11-9-12-27(17-26)23(4)34-32(37)28-14-15-31-30(18-28)22(3)24(5)35(31)19-25-10-8-13-29(16-25)38-33(6,7)20-36/h8-18,20-21,23H,19H2,1-7H3,(H,34,37)/t23-/m0/s1
• InChIKey: AXUMLNCEMSLLQR-QHCPKHFHSA-N
• XLogP: 7.28
• 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	510.68
LogP ≤ 5	7.28
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 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

The IUPAC name of 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide (CID 89283033) is 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide.

What is the SMILES notation for 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

The canonical SMILES for 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide is Cc1c(C)n(Cc2cccc(OC(C)(C)C=O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.

What is the InChIKey of 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

The InChIKey is AXUMLNCEMSLLQR-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-21(2)26-11-9-12-27(17-26)23(4)34-32(37)28-14-15-31-30(18-28)22(3)24(5)35(31)19-25-10-8-13-29(16-25)38-33(6,7)20-36/h8-18,20-21,23H,19H2,1-7H3,(H,34,37)/t23-/m0/s1.

What are the key properties of 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide?

2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide has a molecular weight of 510.68 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-1-[[3-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide is sourced from PubChem (CID 89283033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).