N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide

C40H39Cl2N5O5S — CID 118522027

About N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide

N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide (PubChem CID 118522027) has the molecular formula C40H39Cl2N5O5S and a molecular weight of 772.76 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide
• PubChem CID: 118522027
• Molecular Formula: C40H39Cl2N5O5S
• Molecular Weight: 772.76 g/mol
• Exact Mass: 771.20
• IUPAC Name: N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cccn3Cc3ccccc3)n(Cc3cccnc3)c3cc(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C40H39Cl2N5O5S/c1-27-21-32(22-28(2)37(27)42)52-19-8-12-34-33-15-14-31(41)23-36(33)47(26-30-11-6-16-43-24-30)38(34)40(49)45-53(50,51)20-17-44-39(48)35-13-7-18-46(35)25-29-9-4-3-5-10-29/h3-7,9-11,13-16,18,21-24H,8,12,17,19-20,25-26H2,1-2H3,(H,44,48)(H,45,49)
• InChIKey: YBERWCFIUWXKKZ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 124.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.76
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide?

The IUPAC name of N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide (CID 118522027) is N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide.

What is the SMILES notation for N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide?

The canonical SMILES for N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cccn3Cc3ccccc3)n(Cc3cccnc3)c3cc(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide?

The InChIKey is YBERWCFIUWXKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39Cl2N5O5S/c1-27-21-32(22-28(2)37(27)42)52-19-8-12-34-33-15-14-31(41)23-36(33)47(26-30-11-6-16-43-24-30)38(34)40(49)45-53(50,51)20-17-44-39(48)35-13-7-18-46(35)25-29-9-4-3-5-10-29/h3-7,9-11,13-16,18,21-24H,8,12,17,19-20,25-26H2,1-2H3,(H,44,48)(H,45,49).

What are the key properties of N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide?

N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide has a molecular weight of 772.76 g/mol, XLogP of 7.36, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 118522027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).