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

C25H18ClN7O3 — CID 118106067

IUPAC3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1
InChIInChI=1S/C25H18ClN7O3/c26-17-4-6-21(32-13-28-30-31-32)19(11-17)16-9-18-5-7-22(33(18)23(34)10-16)24-27-12-20(29-24)14-2-1-3-15(8-14)25(35)36/h1-4,6,8-13,22H,5,7H2,(H,27,29)(H,35,36)/t22-/m0/s1
InChIKeyNKWFYDPYHOXHPH-QFIPXVFZSA-N
MW499.92 g/mol
LogP3.77
Rot. Bonds5

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

3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid (PubChem CID 118106067) has the molecular formula C25H18ClN7O3 and a molecular weight of 499.92 g/mol. Its IUPAC name is 3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid
PubChem CID118106067
Molecular FormulaC25H18ClN7O3
Molecular Weight499.92 g/mol
Exact Mass499.12
IUPAC Name3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1
InChIInChI=1S/C25H18ClN7O3/c26-17-4-6-21(32-13-28-30-31-32)19(11-17)16-9-18-5-7-22(33(18)23(34)10-16)24-27-12-20(29-24)14-2-1-3-15(8-14)25(35)36/h1-4,6,8-13,22H,5,7H2,(H,27,29)(H,35,36)/t22-/m0/s1
InChIKeyNKWFYDPYHOXHPH-QFIPXVFZSA-N
XLogP3.77
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid (CID 118106067) is 3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1.
What is the InChIKey of 3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid?
The InChIKey is NKWFYDPYHOXHPH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H18ClN7O3/c26-17-4-6-21(32-13-28-30-31-32)19(11-17)16-9-18-5-7-22(33(18)23(34)10-16)24-27-12-20(29-24)14-2-1-3-15(8-14)25(35)36/h1-4,6,8-13,22H,5,7H2,(H,27,29)(H,35,36)/t22-/m0/s1.
What are the key properties of 3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid?
3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid has a molecular weight of 499.92 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 118106067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).