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

C27H23ClN8O3 — CID 118106707

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

[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-methylcarbamic acid (PubChem CID 118106707) has the molecular formula C27H23ClN8O3 and a molecular weight of 542.99 g/mol. Its IUPAC name is [4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
• PubChem CID: 118106707
• Molecular Formula: C27H23ClN8O3
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.16
• IUPAC Name: [4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
• SMILES: Cc1[nH]c([C@@H]2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)nc1-c1ccc(N(C)C(=O)O)cc1
• InChI: InChI=1S/C27H23ClN8O3/c1-15-25(16-3-6-19(7-4-16)34(2)27(38)39)31-26(30-15)23-10-8-20-11-17(12-24(37)36(20)23)21-13-18(28)5-9-22(21)35-14-29-32-33-35/h3-7,9,11-14,23H,8,10H2,1-2H3,(H,30,31)(H,38,39)/t23-/m0/s1
• InChIKey: KFBGVZZBBZMJFT-QHCPKHFHSA-N
• XLogP: 4.49
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-methylcarbamic acid (CID 118106707) is [4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-methylcarbamic acid.

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

The canonical SMILES for [4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-methylcarbamic acid is Cc1[nH]c([C@@H]2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)nc1-c1ccc(N(C)C(=O)O)cc1.

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

The InChIKey is KFBGVZZBBZMJFT-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23ClN8O3/c1-15-25(16-3-6-19(7-4-16)34(2)27(38)39)31-26(30-15)23-10-8-20-11-17(12-24(37)36(20)23)21-13-18(28)5-9-22(21)35-14-29-32-33-35/h3-7,9,11-14,23H,8,10H2,1-2H3,(H,30,31)(H,38,39)/t23-/m0/s1.

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

[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-methylcarbamic acid has a molecular weight of 542.99 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 118106707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).