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

C29H25ClN10O8S — CID 175395584

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

5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 175395584) has the molecular formula C29H25ClN10O8S and a molecular weight of 709.10 g/mol. Its IUPAC name is 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid
• PubChem CID: 175395584
• Molecular Formula: C29H25ClN10O8S
• Molecular Weight: 709.10 g/mol
• Exact Mass: 708.13
• IUPAC Name: 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid
• SMILES: CS(=O)(=O)NC(=O)Nc1ccc(CC(NC(=O)C(=O)Nc2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1
• InChI: InChI=1S/C29H25ClN10O8S/c1-49(47,48)37-29(46)33-18-5-2-15(3-6-18)10-22(25(41)32-19-7-8-20-16(11-19)12-23(34-20)28(44)45)36-27(43)26(42)35-21-13-17(30)4-9-24(21)40-14-31-38-39-40/h2-9,11-14,22,34H,10H2,1H3,(H,32,41)(H,35,42)(H,36,43)(H,44,45)(H2,33,37,46)
• InChIKey: LCALGRXAWZOKOE-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 259.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.10
LogP ≤ 5	1.88
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 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid (CID 175395584) is 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid.

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

The canonical SMILES for 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid is CS(=O)(=O)NC(=O)Nc1ccc(CC(NC(=O)C(=O)Nc2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1.

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

The InChIKey is LCALGRXAWZOKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN10O8S/c1-49(47,48)37-29(46)33-18-5-2-15(3-6-18)10-22(25(41)32-19-7-8-20-16(11-19)12-23(34-20)28(44)45)36-27(43)26(42)35-21-13-17(30)4-9-24(21)40-14-31-38-39-40/h2-9,11-14,22,34H,10H2,1H3,(H,32,41)(H,35,42)(H,36,43)(H,44,45)(H2,33,37,46).

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

5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 709.10 g/mol, XLogP of 1.88, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 175395584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).