N-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide

C31H30ClN3O4S — CID 144593258

About N-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide

N-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (PubChem CID 144593258) has the molecular formula C31H30ClN3O4S and a molecular weight of 576.12 g/mol. Its IUPAC name is N-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
• PubChem CID: 144593258
• Molecular Formula: C31H30ClN3O4S
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.16
• IUPAC Name: N-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NSCCNC(=O)c3cc4ccccc4o3)[nH]c3ccccc23)cc(C)c1Cl
• InChI: InChI=1S/C31H30ClN3O4S/c1-19-16-22(17-20(2)28(19)32)38-14-7-10-24-23-9-4-5-11-25(23)34-29(24)31(37)35-40-15-13-33-30(36)27-18-21-8-3-6-12-26(21)39-27/h3-6,8-9,11-12,16-18,34H,7,10,13-15H2,1-2H3,(H,33,36)(H,35,37)
• InChIKey: FYHPBXCQKBDKRQ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 96.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	7.00
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-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide?

The IUPAC name of N-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide (CID 144593258) is N-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NSCCNC(=O)c3cc4ccccc4o3)[nH]c3ccccc23)cc(C)c1Cl.

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

The InChIKey is FYHPBXCQKBDKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O4S/c1-19-16-22(17-20(2)28(19)32)38-14-7-10-24-23-9-4-5-11-25(23)34-29(24)31(37)35-40-15-13-33-30(36)27-18-21-8-3-6-12-26(21)39-27/h3-6,8-9,11-12,16-18,34H,7,10,13-15H2,1-2H3,(H,33,36)(H,35,37).

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

N-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide has a molecular weight of 576.12 g/mol, XLogP of 7.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 144593258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).