ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol

C24H29ClN2O4 — CID 178002822

IUPACethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol
SMILESCCOC(=O)C(C)c1ccc(CNC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1.CO
InChIInChI=1S/C23H25ClN2O3.CH4O/c1-5-29-23(28)15(3)17-8-6-16(7-9-17)13-25-22(27)21-12-18-19(24)10-14(2)11-20(18)26(21)4;1-2/h6-12,15H,5,13H2,1-4H3,(H,25,27);2H,1H3
InChIKeyWDSLVLKSEXHIBF-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.35
Rot. Bonds6

About ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol

ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol (PubChem CID 178002822) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol.

Molecular Properties

Compound Nameethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol
PubChem CID178002822
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Nameethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol
SMILESCCOC(=O)C(C)c1ccc(CNC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1.CO
InChIInChI=1S/C23H25ClN2O3.CH4O/c1-5-29-23(28)15(3)17-8-6-16(7-9-17)13-25-22(27)21-12-18-19(24)10-14(2)11-20(18)26(21)4;1-2/h6-12,15H,5,13H2,1-4H3,(H,25,27);2H,1H3
InChIKeyWDSLVLKSEXHIBF-UHFFFAOYSA-N
XLogP4.35
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol with MolForge

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Related Compounds

ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063868
ethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
CID 142427689
2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid
CID 177063900
2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
CID 178002808
2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427830
tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
CID 155559371
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
[2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate
CID 142427710
2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid
CID 177063833
N-[(4-carbamoylphenyl)methyl]-5-chloro-1-methyl-6-methylsulfanylindole-2-carboxamide
CID 177140137
ethyl 2-(4-bromo-3-chlorophenyl)propanoate
CID 105426704
1,4-dimethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 110852155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol?
The IUPAC name of ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol (CID 178002822) is ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol.
What is the SMILES notation for ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol?
The canonical SMILES for ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol is CCOC(=O)C(C)c1ccc(CNC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1.CO.
What is the InChIKey of ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol?
The InChIKey is WDSLVLKSEXHIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3.CH4O/c1-5-29-23(28)15(3)17-8-6-16(7-9-17)13-25-22(27)21-12-18-19(24)10-14(2)11-20(18)26(21)4;1-2/h6-12,15H,5,13H2,1-4H3,(H,25,27);2H,1H3.
What are the key properties of ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol?
ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol has a molecular weight of 444.96 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol is sourced from PubChem (CID 178002822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).