4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid

C21H23ClN2O4 — CID 174402555

IUPAC4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid
SMILESCOc1ccccc1C1(NCC(C)(C)CC(=O)O)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C21H23ClN2O4/c1-20(2,11-18(25)26)12-23-21(14-6-4-5-7-17(14)28-3)15-10-13(22)8-9-16(15)24-19(21)27/h4-10,23H,11-12H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyIOAOBXRGHLICIG-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.63
Rot. Bonds7

About 4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid

4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 174402555) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID174402555
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid
SMILESCOc1ccccc1C1(NCC(C)(C)CC(=O)O)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C21H23ClN2O4/c1-20(2,11-18(25)26)12-23-21(14-6-4-5-7-17(14)28-3)15-10-13(22)8-9-16(15)24-19(21)27/h4-10,23H,11-12H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyIOAOBXRGHLICIG-UHFFFAOYSA-N
XLogP3.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-N,N-dimethyl-3-pyridin-2-ylpropanamide
CID 67429235
5-chloro-3-(5-chloro-2-methoxyphenyl)-3-hydroxy-1H-indol-2-one
CID 67428748
(2S,4S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoropyrrolidine-2-carboxylic acid
CID 69299092
5-chloro-3-hydroxy-3-(2-methoxy-6-methylphenyl)-1H-indol-2-one
CID 22560921
tert-butyl 2-[[2-[[5-chloro-3-(2-chlorophenyl)-2-oxo-1H-indol-3-yl]amino]-2-oxoethyl]-methylamino]acetate
CID 19076561
5-chloro-3-(2-chlorophenyl)-3-[2-(diethylamino)ethylamino]-1H-indol-2-one
CID 19076397
(2S)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-N-ethyl-4-fluoropyrrolidine-2-carboxamide
CID 67428596
5-chloro-3-(2-methoxyphenyl)-3-[2-oxo-2-(4-pyridin-3-ylpiperazin-1-yl)ethyl]-1H-indol-2-one
CID 67427811
(2R)-1-[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
CID 69058942
5-chloro-3-(2-chlorophenyl)-3-[2-[di(propan-2-yl)amino]ethylamino]-1H-indol-2-one
CID 19076494
(3R)-5-chloro-3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one
CID 6957295
5-chloro-3-(2-methoxyphenyl)-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]-1H-indol-2-one
CID 67430051

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid (CID 174402555) is 4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid is COc1ccccc1C1(NCC(C)(C)CC(=O)O)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is IOAOBXRGHLICIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-20(2,11-18(25)26)12-23-21(14-6-4-5-7-17(14)28-3)15-10-13(22)8-9-16(15)24-19(21)27/h4-10,23H,11-12H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid?
4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 402.88 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 174402555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).