7-acetyl-3-benzoylindolizine-1-carboxylic acid

C18H13NO4 — CID 170530657

IUPAC7-acetyl-3-benzoylindolizine-1-carboxylic acid
SMILESCC(=O)c1ccn2c(C(=O)c3ccccc3)cc(C(=O)O)c2c1
InChIInChI=1S/C18H13NO4/c1-11(20)13-7-8-19-15(9-13)14(18(22)23)10-16(19)17(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,22,23)
InChIKeyHHAGJXDPUHPQPL-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.07
Rot. Bonds4

About 7-acetyl-3-benzoylindolizine-1-carboxylic acid

7-acetyl-3-benzoylindolizine-1-carboxylic acid (PubChem CID 170530657) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 7-acetyl-3-benzoylindolizine-1-carboxylic acid.

Molecular Properties

Compound Name7-acetyl-3-benzoylindolizine-1-carboxylic acid
PubChem CID170530657
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name7-acetyl-3-benzoylindolizine-1-carboxylic acid
SMILESCC(=O)c1ccn2c(C(=O)c3ccccc3)cc(C(=O)O)c2c1
InChIInChI=1S/C18H13NO4/c1-11(20)13-7-8-19-15(9-13)14(18(22)23)10-16(19)17(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,22,23)
InChIKeyHHAGJXDPUHPQPL-UHFFFAOYSA-N
XLogP3.07
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzoyl-7-methylindolizine-1-carboxylic acid
CID 118724660
3-benzoylindolizine-1-carboxylic acid
CID 71356515
[1-benzoyl-3-(4-bromobenzoyl)indolizin-7-yl]-phenylmethanone
CID 3248899
(1-benzoyl-7-methylindolizin-3-yl)-phenylmethanone
CID 10664811
1-(3-acetyl-1-bromoindolizin-7-yl)ethanone
CID 163265382
3-[4-(diethylamino)benzoyl]indolizine-1-carboxylic acid
CID 170530658
ethyl 7-benzoyl-3-(3-methoxybenzoyl)indolizine-1-carboxylate
CID 4052671
1-[4-[3-benzoyl-7-(trifluoromethyl)indolizin-1-yl]phenyl]ethanone
CID 170222180
1-(3,4-dibenzoylphenyl)ethanone
CID 122398532
3-benzoyl-N-prop-2-ynylindolizine-1-carboxamide
CID 118724663
5-benzoylindolizine-7-carboxylic acid
CID 171758340
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-benzoylindolizine-1-carboxylic acid?
The IUPAC name of 7-acetyl-3-benzoylindolizine-1-carboxylic acid (CID 170530657) is 7-acetyl-3-benzoylindolizine-1-carboxylic acid.
What is the SMILES notation for 7-acetyl-3-benzoylindolizine-1-carboxylic acid?
The canonical SMILES for 7-acetyl-3-benzoylindolizine-1-carboxylic acid is CC(=O)c1ccn2c(C(=O)c3ccccc3)cc(C(=O)O)c2c1.
What is the InChIKey of 7-acetyl-3-benzoylindolizine-1-carboxylic acid?
The InChIKey is HHAGJXDPUHPQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-11(20)13-7-8-19-15(9-13)14(18(22)23)10-16(19)17(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,22,23).
What are the key properties of 7-acetyl-3-benzoylindolizine-1-carboxylic acid?
7-acetyl-3-benzoylindolizine-1-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-benzoylindolizine-1-carboxylic acid is sourced from PubChem (CID 170530657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).