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

C₂₇H₁₉ClN₈O₃ — CID 118106330

About 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-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]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid (PubChem CID 118106330) has the molecular formula C₂₇H₁₉ClN₈O₃ and a molecular weight of 538.96 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]-1H-imidazol-5-yl]-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]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid
• PubChem CID: 118106330
• Molecular Formula: C₂₇H₁₉ClN₈O₃
• Molecular Weight: 538.96 g/mol
• Exact Mass: 538.13
• IUPAC Name: 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid
• SMILES: O=C(O)c1cc2cc(-c3cnc([C@@H]4CCc5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)ccc2[nH]1
• InChI: InChI=1S/C27H19ClN8O3/c28-17-2-5-23(35-13-30-33-34-35)19(11-17)15-8-18-3-6-24(36(18)25(37)10-15)26-29-12-22(32-26)14-1-4-20-16(7-14)9-21(31-20)27(38)39/h1-2,4-5,7-13,24,31H,3,6H2,(H,29,32)(H,38,39)/t24-/m0/s1
• InChIKey: MPLGJKQRGGVJDX-DEOSSOPVSA-N
• XLogP: 4.25
• TPSA: 147.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.96
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
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]-1H-imidazol-5-yl]-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]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid (CID 118106330) is 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-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]-1H-imidazol-5-yl]-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]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(-c3cnc([C@@H]4CCc5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)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]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid?

The InChIKey is MPLGJKQRGGVJDX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H19ClN8O3/c28-17-2-5-23(35-13-30-33-34-35)19(11-17)15-8-18-3-6-24(36(18)25(37)10-15)26-29-12-22(32-26)14-1-4-20-16(7-14)9-21(31-20)27(38)39/h1-2,4-5,7-13,24,31H,3,6H2,(H,29,32)(H,38,39)/t24-/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]-1H-imidazol-5-yl]-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]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid has a molecular weight of 538.96 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 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]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118106330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118106330 — identifiers, structure, computed properties (public domain)

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