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

C34H35ClN4O4 — CID 149069967

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

2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 149069967) has the molecular formula C34H35ClN4O4 and a molecular weight of 599.13 g/mol. Its IUPAC name is 2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]pyridine-4-carboxylic acid
• PubChem CID: 149069967
• Molecular Formula: C34H35ClN4O4
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.23
• IUPAC Name: 2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]pyridine-4-carboxylic acid
• SMILES: Cc1cc(OCCCC2=C(C(=O)NCc3cc(C(=O)O)ccn3)Cc3c2cccc3-c2c(C)nn(C)c2C)cc(C)c1Cl
• InChI: InChI=1S/C34H35ClN4O4/c1-19-14-25(15-20(2)32(19)35)43-13-7-10-27-26-8-6-9-28(31-21(3)38-39(5)22(31)4)29(26)17-30(27)33(40)37-18-24-16-23(34(41)42)11-12-36-24/h6,8-9,11-12,14-16H,7,10,13,17-18H2,1-5H3,(H,37,40)(H,41,42)
• InChIKey: QNPCCAGQJPAERS-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]pyridine-4-carboxylic acid (CID 149069967) is 2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]pyridine-4-carboxylic acid is Cc1cc(OCCCC2=C(C(=O)NCc3cc(C(=O)O)ccn3)Cc3c2cccc3-c2c(C)nn(C)c2C)cc(C)c1Cl.

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

The InChIKey is QNPCCAGQJPAERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN4O4/c1-19-14-25(15-20(2)32(19)35)43-13-7-10-27-26-8-6-9-28(31-21(3)38-39(5)22(31)4)29(26)17-30(27)33(40)37-18-24-16-23(34(41)42)11-12-36-24/h6,8-9,11-12,14-16H,7,10,13,17-18H2,1-5H3,(H,37,40)(H,41,42).

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

2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 599.13 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 149069967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).