ethyl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate

C27H23ClN8O3 — CID 71616342

About ethyl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate

ethyl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 71616342) has the molecular formula C27H23ClN8O3 and a molecular weight of 542.99 g/mol. Its IUPAC name is ethyl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 71616342
• Molecular Formula: C27H23ClN8O3
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.16
• IUPAC Name: ethyl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1
• InChI: InChI=1S/C27H23ClN8O3/c1-2-39-27(38)31-19-6-3-16(4-7-19)22-14-29-26(32-22)24-10-8-20-11-17(12-25(37)36(20)24)21-13-18(28)5-9-23(21)35-15-30-33-34-35/h3-7,9,11-15,24H,2,8,10H2,1H3,(H,29,32)(H,31,38)/t24-/m0/s1
• InChIKey: YLNIHETYLYXFEP-DEOSSOPVSA-N
• XLogP: 4.64
• TPSA: 132.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 71616342) is ethyl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate.

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

The canonical SMILES for ethyl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate is CCOC(=O)Nc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1.

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

The InChIKey is YLNIHETYLYXFEP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23ClN8O3/c1-2-39-27(38)31-19-6-3-16(4-7-19)22-14-29-26(32-22)24-10-8-20-11-17(12-25(37)36(20)24)21-13-18(28)5-9-23(21)35-15-30-33-34-35/h3-7,9,11-15,24H,2,8,10H2,1H3,(H,29,32)(H,31,38)/t24-/m0/s1.

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

ethyl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 542.99 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 71616342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).