2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid

C22H23ClN2O3 — CID 178002808

IUPAC2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
SMILESCc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(C(C)C(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C22H23ClN2O3/c1-12-9-18(23)17-11-20(25(4)19(17)10-12)21(26)24-14(3)16-7-5-15(6-8-16)13(2)22(27)28/h5-11,13-14H,1-4H3,(H,24,26)(H,27,28)
InChIKeyFDTAQHDWZJSMIR-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.82
Rot. Bonds5

About 2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid

2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid (PubChem CID 178002808) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
PubChem CID178002808
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
SMILESCc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(C(C)C(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C22H23ClN2O3/c1-12-9-18(23)17-11-20(25(4)19(17)10-12)21(26)24-14(3)16-7-5-15(6-8-16)13(2)22(27)28/h5-11,13-14H,1-4H3,(H,24,26)(H,27,28)
InChIKeyFDTAQHDWZJSMIR-UHFFFAOYSA-N
XLogP4.82
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
CID 142427689
2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427827
tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
CID 155559371
2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427830
2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid;methane;2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 163948387
ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol
CID 178002822
2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid
CID 177063833
[2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate
CID 142427710
ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063868
2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 142427677
2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155560173
4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155558291

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid (CID 178002808) is 2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid is Cc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(C(C)C(=O)O)cc3)n(C)c2c1.
What is the InChIKey of 2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid?
The InChIKey is FDTAQHDWZJSMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-12-9-18(23)17-11-20(25(4)19(17)10-12)21(26)24-14(3)16-7-5-15(6-8-16)13(2)22(27)28/h5-11,13-14H,1-4H3,(H,24,26)(H,27,28).
What are the key properties of 2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid?
2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid has a molecular weight of 398.89 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 178002808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).