2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid

C29H29ClN10O7S — CID 175968388

About 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid

2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid (PubChem CID 175968388) has the molecular formula C29H29ClN10O7S and a molecular weight of 697.13 g/mol. Its IUPAC name is 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid
• PubChem CID: 175968388
• Molecular Formula: C29H29ClN10O7S
• Molecular Weight: 697.13 g/mol
• Exact Mass: 696.16
• IUPAC Name: 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid
• SMILES: CCNS(=O)(=O)Nc1ccc(CCC(=O)NC2c3ccccc3NC2(NC(=O)C(=O)Nc2cc(Cl)ccc2-n2cnnn2)C(=O)O)cc1
• InChI: InChI=1S/C29H29ClN10O7S/c1-2-32-48(46,47)37-19-11-7-17(8-12-19)9-14-24(41)34-25-20-5-3-4-6-21(20)35-29(25,28(44)45)36-27(43)26(42)33-22-15-18(30)10-13-23(22)40-16-31-38-39-40/h3-8,10-13,15-16,25,32,35,37H,2,9,14H2,1H3,(H,33,42)(H,34,41)(H,36,43)(H,44,45)
• InChIKey: LCAYLKXPLNGGMR-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 238.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.13
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid?

The IUPAC name of 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid (CID 175968388) is 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid.

What is the SMILES notation for 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid?

The canonical SMILES for 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid is CCNS(=O)(=O)Nc1ccc(CCC(=O)NC2c3ccccc3NC2(NC(=O)C(=O)Nc2cc(Cl)ccc2-n2cnnn2)C(=O)O)cc1.

What is the InChIKey of 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid?

The InChIKey is LCAYLKXPLNGGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN10O7S/c1-2-32-48(46,47)37-19-11-7-17(8-12-19)9-14-24(41)34-25-20-5-3-4-6-21(20)35-29(25,28(44)45)36-27(43)26(42)33-22-15-18(30)10-13-23(22)40-16-31-38-39-40/h3-8,10-13,15-16,25,32,35,37H,2,9,14H2,1H3,(H,33,42)(H,34,41)(H,36,43)(H,44,45).

What are the key properties of 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid?

2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid has a molecular weight of 697.13 g/mol, XLogP of 1.33, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[3-[4-(ethylsulfamoylamino)phenyl]propanoylamino]-1,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 175968388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).