N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide

C36H39ClN4O3S — CID 144593249

About N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide

N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (PubChem CID 144593249) has the molecular formula C36H39ClN4O3S and a molecular weight of 643.25 g/mol. Its IUPAC name is N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
• PubChem CID: 144593249
• Molecular Formula: C36H39ClN4O3S
• Molecular Weight: 643.25 g/mol
• Exact Mass: 642.24
• IUPAC Name: N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NSCCNC(=O)c3cc(C)n(Cc4ccccc4)c3C)[nH]c3ccccc23)cc(C)c1Cl
• InChI: InChI=1S/C36H39ClN4O3S/c1-23-19-28(20-24(2)33(23)37)44-17-10-14-30-29-13-8-9-15-32(29)39-34(30)36(43)40-45-18-16-38-35(42)31-21-25(3)41(26(31)4)22-27-11-6-5-7-12-27/h5-9,11-13,15,19-21,39H,10,14,16-18,22H2,1-4H3,(H,38,42)(H,40,43)
• InChIKey: XYMNXDLKOVHCMN-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 88.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.25
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?

The IUPAC name of N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (CID 144593249) is N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NSCCNC(=O)c3cc(C)n(Cc4ccccc4)c3C)[nH]c3ccccc23)cc(C)c1Cl.

What is the InChIKey of N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?

The InChIKey is XYMNXDLKOVHCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN4O3S/c1-23-19-28(20-24(2)33(23)37)44-17-10-14-30-29-13-8-9-15-32(29)39-34(30)36(43)40-45-18-16-38-35(42)31-21-25(3)41(26(31)4)22-27-11-6-5-7-12-27/h5-9,11-13,15,19-21,39H,10,14,16-18,22H2,1-4H3,(H,38,42)(H,40,43).

What are the key properties of N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?

N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide has a molecular weight of 643.25 g/mol, XLogP of 7.72, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 144593249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).