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

C25H18ClN7O4 — CID 118319749

IUPAC5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1
InChIInChI=1S/C25H18ClN7O4/c26-15-1-5-21(32-12-27-30-31-32)18(11-15)13-8-17-3-6-22(33(17)23(34)10-13)24(35)28-16-2-4-19-14(7-16)9-20(29-19)25(36)37/h1-2,4-5,7-12,22,29H,3,6H2,(H,28,35)(H,36,37)/t22-/m0/s1
InChIKeyWZZLEVNLUGKSFY-QFIPXVFZSA-N
MW515.92 g/mol
LogP3.45
Rot. Bonds5

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

5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 118319749) has the molecular formula C25H18ClN7O4 and a molecular weight of 515.92 g/mol. Its IUPAC name is 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID118319749
Molecular FormulaC25H18ClN7O4
Molecular Weight515.92 g/mol
Exact Mass515.11
IUPAC Name5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1
InChIInChI=1S/C25H18ClN7O4/c26-15-1-5-21(32-12-27-30-31-32)18(11-15)13-8-17-3-6-22(33(17)23(34)10-13)24(35)28-16-2-4-19-14(7-16)9-20(29-19)25(36)37/h1-2,4-5,7-12,22,29H,3,6H2,(H,28,35)(H,36,37)/t22-/m0/s1
InChIKeyWZZLEVNLUGKSFY-QFIPXVFZSA-N
XLogP3.45
TPSA147.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.92
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 118319749) is 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1.
What is the InChIKey of 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is WZZLEVNLUGKSFY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H18ClN7O4/c26-15-1-5-21(32-12-27-30-31-32)18(11-15)13-8-17-3-6-22(33(17)23(34)10-13)24(35)28-16-2-4-19-14(7-16)9-20(29-19)25(36)37/h1-2,4-5,7-12,22,29H,3,6H2,(H,28,35)(H,36,37)/t22-/m0/s1.
What are the key properties of 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 515.92 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118319749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).