3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid

C33H33ClF2N3O4+ — CID 123524057

About 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid

3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 123524057) has the molecular formula C33H33ClF2N3O4+ and a molecular weight of 609.09 g/mol. Its IUPAC name is 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid
• PubChem CID: 123524057
• Molecular Formula: C33H33ClF2N3O4+
• Molecular Weight: 609.09 g/mol
• Exact Mass: 608.21
• IUPAC Name: 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid
• SMILES: O=C(NC1CCc2ccc(C(=O)[N+]3(c4ccc(F)cc4F)CCC4(CCN(C(=O)O)CC4)CC3)cc21)c1ccccc1Cl
• InChI: InChI=1S/C33H32ClF2N3O4/c34-26-4-2-1-3-24(26)30(40)37-28-9-7-21-5-6-22(19-25(21)28)31(41)39(29-10-8-23(35)20-27(29)36)17-13-33(14-18-39)11-15-38(16-12-33)32(42)43/h1-6,8,10,19-20,28H,7,9,11-18H2,(H-,37,40,42,43)/p+1
• InChIKey: BIJSGVPIFXHJBJ-UHFFFAOYSA-O
• XLogP: 6.74
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.09
LogP ≤ 5	6.74
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 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid?

The IUPAC name of 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid (CID 123524057) is 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid.

What is the SMILES notation for 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid?

The canonical SMILES for 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid is O=C(NC1CCc2ccc(C(=O)[N+]3(c4ccc(F)cc4F)CCC4(CCN(C(=O)O)CC4)CC3)cc21)c1ccccc1Cl.

What is the InChIKey of 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid?

The InChIKey is BIJSGVPIFXHJBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32ClF2N3O4/c34-26-4-2-1-3-24(26)30(40)37-28-9-7-21-5-6-22(19-25(21)28)31(41)39(29-10-8-23(35)20-27(29)36)17-13-33(14-18-39)11-15-38(16-12-33)32(42)43/h1-6,8,10,19-20,28H,7,9,11-18H2,(H-,37,40,42,43)/p+1.

What are the key properties of 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid?

3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 609.09 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]-3-(2,4-difluorophenyl)-9-aza-3-azoniaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 123524057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).