3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide

C41H38ClN5O5S — CID 158327556

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide (PubChem CID 158327556) has the molecular formula C41H38ClN5O5S and a molecular weight of 748.31 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide
• PubChem CID: 158327556
• Molecular Formula: C41H38ClN5O5S
• Molecular Weight: 748.31 g/mol
• Exact Mass: 747.23
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide
• SMILES: Cc1cc(OCCCC2=C(C(=O)NCc3cccc(C(=O)NS(=O)(=O)c4ccccc4C#N)c3)Cc3c2cccc3-c2c(C)n[nH]c2C)cc(C)c1Cl
• InChI: InChI=1S/C41H38ClN5O5S/c1-24-18-31(19-25(2)39(24)42)52-17-9-15-33-32-13-8-14-34(38-26(3)45-46-27(38)4)35(32)21-36(33)41(49)44-23-28-10-7-12-29(20-28)40(48)47-53(50,51)37-16-6-5-11-30(37)22-43/h5-8,10-14,16,18-20H,9,15,17,21,23H2,1-4H3,(H,44,49)(H,45,46)(H,47,48)
• InChIKey: GPPCRMYUDIDYLW-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 154.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.31
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide (CID 158327556) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide is Cc1cc(OCCCC2=C(C(=O)NCc3cccc(C(=O)NS(=O)(=O)c4ccccc4C#N)c3)Cc3c2cccc3-c2c(C)n[nH]c2C)cc(C)c1Cl.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide?

The InChIKey is GPPCRMYUDIDYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClN5O5S/c1-24-18-31(19-25(2)39(24)42)52-17-9-15-33-32-13-8-14-34(38-26(3)45-46-27(38)4)35(32)21-36(33)41(49)44-23-28-10-7-12-29(20-28)40(48)47-53(50,51)37-16-6-5-11-30(37)22-43/h5-8,10-14,16,18-20H,9,15,17,21,23H2,1-4H3,(H,44,49)(H,45,46)(H,47,48).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide has a molecular weight of 748.31 g/mol, XLogP of 7.44, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[3-[(2-cyanophenyl)sulfonylcarbamoyl]phenyl]methyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide is sourced from PubChem (CID 158327556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).