5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid

C25H17ClN6O5 — CID 118687006

About 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid

5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid (PubChem CID 118687006) has the molecular formula C25H17ClN6O5 and a molecular weight of 516.90 g/mol. Its IUPAC name is 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid
• PubChem CID: 118687006
• Molecular Formula: C25H17ClN6O5
• Molecular Weight: 516.90 g/mol
• Exact Mass: 516.09
• IUPAC Name: 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid
• SMILES: O=C(O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2o1
• InChI: InChI=1S/C25H17ClN6O5/c26-15-1-4-19(31-12-27-29-30-31)18(11-15)13-8-17-3-5-20(32(17)23(33)10-13)24(34)28-16-2-6-21-14(7-16)9-22(37-21)25(35)36/h1-2,4,6-12,20H,3,5H2,(H,28,34)(H,35,36)/t20-/m0/s1
• InChIKey: BQNACKWUOLKTQA-FQEVSTJZSA-N
• XLogP: 3.71
• TPSA: 145.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.90
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid?

The IUPAC name of 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid (CID 118687006) is 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid.

What is the SMILES notation for 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid?

The canonical SMILES for 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2o1.

What is the InChIKey of 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid?

The InChIKey is BQNACKWUOLKTQA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H17ClN6O5/c26-15-1-4-19(31-12-27-29-30-31)18(11-15)13-8-17-3-5-20(32(17)23(33)10-13)24(34)28-16-2-6-21-14(7-16)9-22(37-21)25(35)36/h1-2,4,6-12,20H,3,5H2,(H,28,34)(H,35,36)/t20-/m0/s1.

What are the key properties of 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid?

5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 516.90 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 118687006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).