2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid

C27H20Cl2N6O3 — CID 159684059

About 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid

2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid (PubChem CID 159684059) has the molecular formula C27H20Cl2N6O3 and a molecular weight of 547.40 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid
• PubChem CID: 159684059
• Molecular Formula: C27H20Cl2N6O3
• Molecular Weight: 547.40 g/mol
• Exact Mass: 546.10
• IUPAC Name: 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid
• SMILES: O=C(O)Cc1cccc(C2=C(Cl)N=C([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c1
• InChI: InChI=1S/C27H20Cl2N6O3/c28-18-4-6-23(34-14-30-32-33-34)20(12-18)17-10-19-5-7-24(35(19)25(36)11-17)22-13-21(27(29)31-22)16-3-1-2-15(8-16)9-26(37)38/h1-4,6,8,10-12,14,24H,5,7,9,13H2,(H,37,38)/t24-/m0/s1
• InChIKey: MVOIIPHJFHKDMA-DEOSSOPVSA-N
• XLogP: 4.71
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid?

The IUPAC name of 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid (CID 159684059) is 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid is O=C(O)Cc1cccc(C2=C(Cl)N=C([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c1.

What is the InChIKey of 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid?

The InChIKey is MVOIIPHJFHKDMA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H20Cl2N6O3/c28-18-4-6-23(34-14-30-32-33-34)20(12-18)17-10-19-5-7-24(35(19)25(36)11-17)22-13-21(27(29)31-22)16-3-1-2-15(8-16)9-26(37)38/h1-4,6,8,10-12,14,24H,5,7,9,13H2,(H,37,38)/t24-/m0/s1.

What are the key properties of 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid?

2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid has a molecular weight of 547.40 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid is sourced from PubChem (CID 159684059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).