1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid

C20H17ClN2O4 — CID 163399327

IUPAC1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3)CC1)C(=O)N2
InChIInChI=1S/C20H17ClN2O4/c21-14-4-1-12(2-5-14)17(24)23-9-7-20(8-10-23)15-11-13(18(25)26)3-6-16(15)22-19(20)27/h1-6,11H,7-10H2,(H,22,27)(H,25,26)
InChIKeyNBNDZHLPEOMAMK-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.16
Rot. Bonds2

About 1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid

1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid (PubChem CID 163399327) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is 1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Name1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid
PubChem CID163399327
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3)CC1)C(=O)N2
InChIInChI=1S/C20H17ClN2O4/c21-14-4-1-12(2-5-14)17(24)23-9-7-20(8-10-23)15-11-13(18(25)26)3-6-16(15)22-19(20)27/h1-6,11H,7-10H2,(H,22,27)(H,25,26)
InChIKeyNBNDZHLPEOMAMK-UHFFFAOYSA-N
XLogP3.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-4-(1-(1-(4-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23661014
(E)-3-((3-((4-chlorophenyl)(phenyl)methylene)-2-oxoindolin-1-yl)methyl)benzoic acid
CID 51033997
4-[[(3R,3'R,5'S)-6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carbonyl]amino]benzoic acid
CID 145965047
4-[[6-chloro-5'-(3-chloro-2-fluorophenyl)-3'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-cyclopentene]-1'-carbonyl]amino]benzoic acid
CID 145975313
4-[8-[[4-Chloro-2-cyclopropyl-5-(trifluoromethyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 145990504
4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771379
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-4-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034107
3-[[(3E)-3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034776
3-[[(3E)-3-[(4-chlorophenyl)-cyclohexylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034879
3-[[(3E)-3-[(2-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51035679
4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771380
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
CID 90060540

Frequently Asked Questions

What is the IUPAC name of 1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid?
The IUPAC name of 1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid (CID 163399327) is 1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for 1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for 1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid is O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3)CC1)C(=O)N2.
What is the InChIKey of 1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid?
The InChIKey is NBNDZHLPEOMAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c21-14-4-1-12(2-5-14)17(24)23-9-7-20(8-10-23)15-11-13(18(25)26)3-6-16(15)22-19(20)27/h1-6,11H,7-10H2,(H,22,27)(H,25,26).
What are the key properties of 1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid?
1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid has a molecular weight of 384.82 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-chlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 163399327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).