(1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

C30H30ClN3O5 — CID 118208423

About (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

(1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 118208423) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 118208423
• Molecular Formula: C30H30ClN3O5
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.19
• IUPAC Name: (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
• SMILES: COC1CN(C(=O)c2ccc3c(C4=CC[C@](C)(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4CC4)c3c2)C1
• InChI: InChI=1S/C30H30ClN3O5/c1-30(29(37)38)12-10-18(11-13-30)26-22-9-8-19(27(35)33-15-20(16-33)39-2)14-24(22)34(32-26)28(36)25-21(17-6-7-17)4-3-5-23(25)31/h3-5,8-10,14,17,20H,6-7,11-13,15-16H2,1-2H3,(H,37,38)/t30-/m0/s1
• InChIKey: AQIMDWJRLMBKSY-PMERELPUSA-N
• XLogP: 5.38
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 118208423) is (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is COC1CN(C(=O)c2ccc3c(C4=CC[C@](C)(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4CC4)c3c2)C1.

What is the InChIKey of (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is AQIMDWJRLMBKSY-PMERELPUSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-30(29(37)38)12-10-18(11-13-30)26-22-9-8-19(27(35)33-15-20(16-33)39-2)14-24(22)34(32-26)28(36)25-21(17-6-7-17)4-3-5-23(25)31/h3-5,8-10,14,17,20H,6-7,11-13,15-16H2,1-2H3,(H,37,38)/t30-/m0/s1.

What are the key properties of (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

(1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 548.04 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 118208423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).