4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid

C33H35ClN4O4 — CID 148932076

About 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid

4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 148932076) has the molecular formula C33H35ClN4O4 and a molecular weight of 587.12 g/mol. Its IUPAC name is 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 148932076
• Molecular Formula: C33H35ClN4O4
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.23
• IUPAC Name: 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid
• SMILES: Cc1cc(OCCCC2=C(C(=O)NCc3c[nH]c(C(=O)O)c3)Cc3c2cccc3-c2c(C)nn(C)c2C)cc(C)c1Cl
• InChI: InChI=1S/C33H35ClN4O4/c1-18-12-23(13-19(2)31(18)34)42-11-7-10-25-24-8-6-9-26(30-20(3)37-38(5)21(30)4)27(24)15-28(25)32(39)36-17-22-14-29(33(40)41)35-16-22/h6,8-9,12-14,16,35H,7,10-11,15,17H2,1-5H3,(H,36,39)(H,40,41)
• InChIKey: PMDIKHXDJRPTKS-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 109.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid (CID 148932076) is 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid is Cc1cc(OCCCC2=C(C(=O)NCc3c[nH]c(C(=O)O)c3)Cc3c2cccc3-c2c(C)nn(C)c2C)cc(C)c1Cl.

What is the InChIKey of 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid?

The InChIKey is PMDIKHXDJRPTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O4/c1-18-12-23(13-19(2)31(18)34)42-11-7-10-25-24-8-6-9-26(30-20(3)37-38(5)21(30)4)27(24)15-28(25)32(39)36-17-22-14-29(33(40)41)35-16-22/h6,8-9,12-14,16,35H,7,10-11,15,17H2,1-5H3,(H,36,39)(H,40,41).

What are the key properties of 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid?

4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 587.12 g/mol, XLogP of 6.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 148932076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).