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

C41H41ClN4O3 — CID 149301624

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

N-[[3-(benzylcarbamoyl)phenyl]methyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide (PubChem CID 149301624) has the molecular formula C41H41ClN4O3 and a molecular weight of 673.26 g/mol. Its IUPAC name is N-[[3-(benzylcarbamoyl)phenyl]methyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(benzylcarbamoyl)phenyl]methyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide
• PubChem CID: 149301624
• Molecular Formula: C41H41ClN4O3
• Molecular Weight: 673.26 g/mol
• Exact Mass: 672.29
• IUPAC Name: N-[[3-(benzylcarbamoyl)phenyl]methyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide
• SMILES: Cc1cc(OCCCC2=C(C(=O)NCc3cccc(C(=O)NCc4ccccc4)c3)Cc3c2cccc3-c2c(C)n[nH]c2C)cc(C)c1Cl
• InChI: InChI=1S/C41H41ClN4O3/c1-25-19-32(20-26(2)39(25)42)49-18-10-17-34-33-15-9-16-35(38-27(3)45-46-28(38)4)36(33)22-37(34)41(48)44-24-30-13-8-14-31(21-30)40(47)43-23-29-11-6-5-7-12-29/h5-9,11-16,19-21H,10,17-18,22-24H2,1-4H3,(H,43,47)(H,44,48)(H,45,46)
• InChIKey: XWWGKMIXJMDJCY-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.26
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[3-(benzylcarbamoyl)phenyl]methyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide (CID 149301624) is N-[[3-(benzylcarbamoyl)phenyl]methyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide.

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

The canonical SMILES for N-[[3-(benzylcarbamoyl)phenyl]methyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide is Cc1cc(OCCCC2=C(C(=O)NCc3cccc(C(=O)NCc4ccccc4)c3)Cc3c2cccc3-c2c(C)n[nH]c2C)cc(C)c1Cl.

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

The InChIKey is XWWGKMIXJMDJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClN4O3/c1-25-19-32(20-26(2)39(25)42)49-18-10-17-34-33-15-9-16-35(38-27(3)45-46-28(38)4)36(33)22-37(34)41(48)44-24-30-13-8-14-31(21-30)40(47)43-23-29-11-6-5-7-12-29/h5-9,11-16,19-21H,10,17-18,22-24H2,1-4H3,(H,43,47)(H,44,48)(H,45,46).

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

N-[[3-(benzylcarbamoyl)phenyl]methyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide has a molecular weight of 673.26 g/mol, XLogP of 8.38, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(benzylcarbamoyl)phenyl]methyl]-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-indene-2-carboxamide is sourced from PubChem (CID 149301624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).