2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid

C32H29ClN10O10S — CID 175759287

About 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid

2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid (PubChem CID 175759287) has the molecular formula C32H29ClN10O10S and a molecular weight of 781.16 g/mol. Its IUPAC name is 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid
• PubChem CID: 175759287
• Molecular Formula: C32H29ClN10O10S
• Molecular Weight: 781.16 g/mol
• Exact Mass: 780.15
• IUPAC Name: 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid
• SMILES: O=C(Nc1ccc(CC(NC(=O)C(=O)Nc2cc(Cl)ccc2-n2cnnn2)C(=O)NC2(C(=O)O)Cc3ccccc3N2C(=O)O)cc1)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C32H29ClN10O10S/c33-19-7-12-25(42-16-34-40-41-42)22(14-19)36-27(45)28(46)37-23(13-17-5-8-20(9-6-17)35-30(49)39-54(52,53)21-10-11-21)26(44)38-32(29(47)48)15-18-3-1-2-4-24(18)43(32)31(50)51/h1-9,12,14,16,21,23H,10-11,13,15H2,(H,36,45)(H,37,46)(H,38,44)(H,47,48)(H,50,51)(H2,35,39,49)
• InChIKey: BJCOIFZIZHLQGI-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 284.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.16
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid?

The IUPAC name of 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid (CID 175759287) is 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid.

What is the SMILES notation for 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid?

The canonical SMILES for 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid is O=C(Nc1ccc(CC(NC(=O)C(=O)Nc2cc(Cl)ccc2-n2cnnn2)C(=O)NC2(C(=O)O)Cc3ccccc3N2C(=O)O)cc1)NS(=O)(=O)C1CC1.

What is the InChIKey of 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid?

The InChIKey is BJCOIFZIZHLQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN10O10S/c33-19-7-12-25(42-16-34-40-41-42)22(14-19)36-27(45)28(46)37-23(13-17-5-8-20(9-6-17)35-30(49)39-54(52,53)21-10-11-21)26(44)38-32(29(47)48)15-18-3-1-2-4-24(18)43(32)31(50)51/h1-9,12,14,16,21,23H,10-11,13,15H2,(H,36,45)(H,37,46)(H,38,44)(H,47,48)(H,50,51)(H2,35,39,49).

What are the key properties of 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid?

2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid has a molecular weight of 781.16 g/mol, XLogP of 1.23, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid is sourced from PubChem (CID 175759287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).