3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one

C17H13Cl2N5O2 — CID 118106297

IUPAC3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESO=C(CCl)C1CCc2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21
InChIInChI=1S/C17H13Cl2N5O2/c18-8-16(25)15-4-2-12-5-10(6-17(26)24(12)15)13-7-11(19)1-3-14(13)23-9-20-21-22-23/h1,3,5-7,9,15H,2,4,8H2
InChIKeyLQCDWQMAAQWIAA-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.44
Rot. Bonds4

About 3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one

3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one (PubChem CID 118106297) has the molecular formula C17H13Cl2N5O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one.

Molecular Properties

Compound Name3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
PubChem CID118106297
Molecular FormulaC17H13Cl2N5O2
Molecular Weight390.23 g/mol
Exact Mass389.04
IUPAC Name3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESO=C(CCl)C1CCc2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21
InChIInChI=1S/C17H13Cl2N5O2/c18-8-16(25)15-4-2-12-5-10(6-17(26)24(12)15)13-7-11(19)1-3-14(13)23-9-20-21-22-23/h1,3,5-7,9,15H,2,4,8H2
InChIKeyLQCDWQMAAQWIAA-UHFFFAOYSA-N
XLogP2.44
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 157073355
(1aS,2S,7bR)-2-(2-chloroacetyl)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 164842689
5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118687006
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
[2-(3-amino-1,2-benzoxazol-6-yl)-2-oxoethyl] (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
CID 167067076
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
(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 118106508
6-bromo-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid
CID 118106748
(3S)-3-[5-(4-acetylphenyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
CID 118106755
2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid
CID 159684059
(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydro-1H-indolizin-5-one
CID 118106087
(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-N-(3-oxospiro[[1,3]oxazolo[3,4-a]indole-1,4'-oxane]-6-yl)-2,3-dihydro-1H-indolizine-3-carboxamide
CID 175000451

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The IUPAC name of 3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one (CID 118106297) is 3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one.
What is the SMILES notation for 3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The canonical SMILES for 3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one is O=C(CCl)C1CCc2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21.
What is the InChIKey of 3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The InChIKey is LQCDWQMAAQWIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O2/c18-8-16(25)15-4-2-12-5-10(6-17(26)24(12)15)13-7-11(19)1-3-14(13)23-9-20-21-22-23/h1,3,5-7,9,15H,2,4,8H2.
What are the key properties of 3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one has a molecular weight of 390.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one is sourced from PubChem (CID 118106297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).