ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate

C27H21ClN6O5 — CID 118687012

About ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate

ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118687012) has the molecular formula C27H21ClN6O5 and a molecular weight of 544.96 g/mol. Its IUPAC name is ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate
• PubChem CID: 118687012
• Molecular Formula: C27H21ClN6O5
• Molecular Weight: 544.96 g/mol
• Exact Mass: 544.13
• IUPAC Name: ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2o1
• InChI: InChI=1S/C27H21ClN6O5/c1-2-38-27(37)24-11-16-9-18(4-8-23(16)39-24)30-26(36)22-7-5-19-10-15(12-25(35)34(19)22)20-13-17(28)3-6-21(20)33-14-29-31-32-33/h3-4,6,8-14,22H,2,5,7H2,1H3,(H,30,36)/t22-/m0/s1
• InChIKey: MYJQSTFVFBFWEC-QFIPXVFZSA-N
• XLogP: 4.19
• TPSA: 134.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.96
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 118687012) is ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2o1.

What is the InChIKey of ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate?

The InChIKey is MYJQSTFVFBFWEC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H21ClN6O5/c1-2-38-27(37)24-11-16-9-18(4-8-23(16)39-24)30-26(36)22-7-5-19-10-15(12-25(35)34(19)22)20-13-17(28)3-6-21(20)33-14-29-31-32-33/h3-4,6,8-14,22H,2,5,7H2,1H3,(H,30,36)/t22-/m0/s1.

What are the key properties of ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate?

ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 544.96 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118687012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).