2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid

C32H31Cl2FN3O4+ — CID 123485518

About 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid

2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid (PubChem CID 123485518) has the molecular formula C32H31Cl2FN3O4+ and a molecular weight of 611.52 g/mol. Its IUPAC name is 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
• PubChem CID: 123485518
• Molecular Formula: C32H31Cl2FN3O4+
• Molecular Weight: 611.52 g/mol
• Exact Mass: 610.17
• IUPAC Name: 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid
• SMILES: O=C(NC1CCc2ccc(C(=O)[N+]3(c4ccc(F)c(Cl)c4)CCC4(CCN(C(=O)O)CC4)C3)cc21)c1ccccc1Cl
• InChI: InChI=1S/C32H30Cl2FN3O4/c33-25-4-2-1-3-23(25)29(39)36-28-10-7-20-5-6-21(17-24(20)28)30(40)38(22-8-9-27(35)26(34)18-22)16-13-32(19-38)11-14-37(15-12-32)31(41)42/h1-6,8-9,17-18,28H,7,10-16,19H2,(H-,36,39,41,42)/p+1
• InChIKey: RLRNCGFKEBOWQN-UHFFFAOYSA-O
• XLogP: 6.86
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.52
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?

The IUPAC name of 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid (CID 123485518) is 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid.

What is the SMILES notation for 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?

The canonical SMILES for 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid is O=C(NC1CCc2ccc(C(=O)[N+]3(c4ccc(F)c(Cl)c4)CCC4(CCN(C(=O)O)CC4)C3)cc21)c1ccccc1Cl.

What is the InChIKey of 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?

The InChIKey is RLRNCGFKEBOWQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30Cl2FN3O4/c33-25-4-2-1-3-23(25)29(39)36-28-10-7-20-5-6-21(17-24(20)28)30(40)38(22-8-9-27(35)26(34)18-22)16-13-32(19-38)11-14-37(15-12-32)31(41)42/h1-6,8-9,17-18,28H,7,10-16,19H2,(H-,36,39,41,42)/p+1.

What are the key properties of 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid?

2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 611.52 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-2-(3-chloro-4-fluorophenyl)-8-aza-2-azoniaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 123485518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).