N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide

C29H29BrN2O3 — CID 89283451

About N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide (PubChem CID 89283451) has the molecular formula C29H29BrN2O3 and a molecular weight of 533.47 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide
• PubChem CID: 89283451
• Molecular Formula: C29H29BrN2O3
• Molecular Weight: 533.47 g/mol
• Exact Mass: 532.14
• IUPAC Name: N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide
• SMILES: Cc1c(C)n(Cc2cccc(O[C@@H](C)C=O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12
• InChI: InChI=1S/C29H29BrN2O3/c1-18(17-33)35-26-7-5-6-22(14-26)16-32-21(4)19(2)27-15-24(10-13-28(27)32)29(34)31-20(3)23-8-11-25(30)12-9-23/h5-15,17-18,20H,16H2,1-4H3,(H,31,34)/t18-,20-/m0/s1
• InChIKey: YSJJZGYQHZHDGS-ICSRJNTNSA-N
• XLogP: 6.53
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	6.53
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-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide?

The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide (CID 89283451) is N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide.

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

The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide is Cc1c(C)n(Cc2cccc(O[C@@H](C)C=O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.

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

The InChIKey is YSJJZGYQHZHDGS-ICSRJNTNSA-N. The full InChI is InChI=1S/C29H29BrN2O3/c1-18(17-33)35-26-7-5-6-22(14-26)16-32-21(4)19(2)27-15-24(10-13-28(27)32)29(34)31-20(3)23-8-11-25(30)12-9-23/h5-15,17-18,20H,16H2,1-4H3,(H,31,34)/t18-,20-/m0/s1.

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

N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide has a molecular weight of 533.47 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 89283451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).