5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid

C26H19ClN6O4 — CID 157073355

About 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid

5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 157073355) has the molecular formula C26H19ClN6O4 and a molecular weight of 514.93 g/mol. Its IUPAC name is 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
• PubChem CID: 157073355
• Molecular Formula: C26H19ClN6O4
• Molecular Weight: 514.93 g/mol
• Exact Mass: 514.12
• IUPAC Name: 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
• SMILES: O=C(O)c1cc2cc(CC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1
• InChI: InChI=1S/C26H19ClN6O4/c27-17-2-5-22(32-13-28-30-31-32)19(12-17)15-9-18-3-6-23(33(18)25(35)11-15)24(34)8-14-1-4-20-16(7-14)10-21(29-20)26(36)37/h1-2,4-5,7,9-13,23,29H,3,6,8H2,(H,36,37)/t23-/m0/s1
• InChIKey: DAVNBLVWIARPBJ-QHCPKHFHSA-N
• XLogP: 3.62
• TPSA: 135.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.93
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 157073355) is 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

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

The canonical SMILES for 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(CC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1.

What is the InChIKey of 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?

The InChIKey is DAVNBLVWIARPBJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H19ClN6O4/c27-17-2-5-22(32-13-28-30-31-32)19(12-17)15-9-18-3-6-23(33(18)25(35)11-15)24(34)8-14-1-4-20-16(7-14)10-21(29-20)26(36)37/h1-2,4-5,7,9-13,23,29H,3,6,8H2,(H,36,37)/t23-/m0/s1.

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

5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 514.93 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 157073355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).