2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid

C38H40ClN11O10 — CID 175759302

About 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid

2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid (PubChem CID 175759302) has the molecular formula C38H40ClN11O10 and a molecular weight of 846.26 g/mol. Its IUPAC name is 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid
• PubChem CID: 175759302
• Molecular Formula: C38H40ClN11O10
• Molecular Weight: 846.26 g/mol
• Exact Mass: 845.26
• IUPAC Name: 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid
• SMILES: CN(CCO)C(=O)C1CCN(C(=O)Nc2ccc(CCC(=O)NC3c4ccccc4N(C(=O)O)C3(C(=O)O)N(Nc3cc(Cl)ccc3-n3cnnn3)C(=O)C=O)cc2)CC1
• InChI: InChI=1S/C38H40ClN11O10/c1-46(18-19-51)34(55)24-14-16-47(17-15-24)36(58)41-26-10-6-23(7-11-26)8-13-31(53)42-33-27-4-2-3-5-29(27)49(37(59)60)38(33,35(56)57)50(32(54)21-52)43-28-20-25(39)9-12-30(28)48-22-40-44-45-48/h2-7,9-12,20-22,24,33,43,51H,8,13-19H2,1H3,(H,41,58)(H,42,53)(H,56,57)(H,59,60)
• InChIKey: GTKFFJWPSSYSLO-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 272.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.26
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid?

The IUPAC name of 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid (CID 175759302) is 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid.

What is the SMILES notation for 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid?

The canonical SMILES for 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid is CN(CCO)C(=O)C1CCN(C(=O)Nc2ccc(CCC(=O)NC3c4ccccc4N(C(=O)O)C3(C(=O)O)N(Nc3cc(Cl)ccc3-n3cnnn3)C(=O)C=O)cc2)CC1.

What is the InChIKey of 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid?

The InChIKey is GTKFFJWPSSYSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN11O10/c1-46(18-19-51)34(55)24-14-16-47(17-15-24)36(58)41-26-10-6-23(7-11-26)8-13-31(53)42-33-27-4-2-3-5-29(27)49(37(59)60)38(33,35(56)57)50(32(54)21-52)43-28-20-25(39)9-12-30(28)48-22-40-44-45-48/h2-7,9-12,20-22,24,33,43,51H,8,13-19H2,1H3,(H,41,58)(H,42,53)(H,56,57)(H,59,60).

What are the key properties of 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid?

2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid has a molecular weight of 846.26 g/mol, XLogP of 2.13, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-(tetrazol-1-yl)anilino]-oxaldehydoylamino]-3-[3-[4-[[4-[2-hydroxyethyl(methyl)carbamoyl]piperidine-1-carbonyl]amino]phenyl]propanoylamino]-3H-indole-1,2-dicarboxylic acid is sourced from PubChem (CID 175759302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).