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

C26H21ClN8O3 — CID 118105912

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

[2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid (PubChem CID 118105912) has the molecular formula C26H21ClN8O3 and a molecular weight of 528.96 g/mol. Its IUPAC name is [2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid
• PubChem CID: 118105912
• Molecular Formula: C26H21ClN8O3
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.14
• IUPAC Name: [2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)c1ccccc1-c1cnc([C@@H]2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)[nH]1
• InChI: InChI=1S/C26H21ClN8O3/c1-33(26(37)38)21-5-3-2-4-18(21)20-13-28-25(30-20)23-9-7-17-10-15(11-24(36)35(17)23)19-12-16(27)6-8-22(19)34-14-29-31-32-34/h2-6,8,10-14,23H,7,9H2,1H3,(H,28,30)(H,37,38)/t23-/m0/s1
• InChIKey: XZYSZTXLOGEOFF-QHCPKHFHSA-N
• XLogP: 4.18
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid (CID 118105912) is [2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid.

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

The canonical SMILES for [2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccccc1-c1cnc([C@@H]2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)[nH]1.

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

The InChIKey is XZYSZTXLOGEOFF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21ClN8O3/c1-33(26(37)38)21-5-3-2-4-18(21)20-13-28-25(30-20)23-9-7-17-10-15(11-24(36)35(17)23)19-12-16(27)6-8-22(19)34-14-29-31-32-34/h2-6,8,10-14,23H,7,9H2,1H3,(H,28,30)(H,37,38)/t23-/m0/s1.

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

[2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid has a molecular weight of 528.96 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 118105912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).