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

C26H20ClN7O4 — CID 118686939

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

methyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 118686939) has the molecular formula C26H20ClN7O4 and a molecular weight of 529.94 g/mol. Its IUPAC name is methyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate
• PubChem CID: 118686939
• Molecular Formula: C26H20ClN7O4
• Molecular Weight: 529.94 g/mol
• Exact Mass: 529.13
• IUPAC Name: methyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1
• InChI: InChI=1S/C26H20ClN7O4/c1-38-26(37)21-10-15-8-17(3-5-20(15)30-21)29-25(36)23-7-4-18-9-14(11-24(35)34(18)23)19-12-16(27)2-6-22(19)33-13-28-31-32-33/h2-3,5-6,8-13,23,30H,4,7H2,1H3,(H,29,36)/t23-/m0/s1
• InChIKey: HLRBBDGUASKEIW-QHCPKHFHSA-N
• XLogP: 3.54
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.94
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate (CID 118686939) is methyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate is COC(=O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1.

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

The InChIKey is HLRBBDGUASKEIW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H20ClN7O4/c1-38-26(37)21-10-15-8-17(3-5-20(15)30-21)29-25(36)23-7-4-18-9-14(11-24(35)34(18)23)19-12-16(27)2-6-22(19)33-13-28-31-32-33/h2-3,5-6,8-13,23,30H,4,7H2,1H3,(H,29,36)/t23-/m0/s1.

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

methyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 529.94 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 118686939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).