2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid

C23H24ClFN2O5 — CID 177063882

IUPAC2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(F)ccc3n2C)cc1
InChIInChI=1S/C23H24ClFN2O5/c1-27-19-8-7-17(25)21(24)16(19)11-20(27)22(29)26-18(12-28)14-5-3-13(4-6-14)15(23(30)31)9-10-32-2/h3-8,11,15,18,28H,9-10,12H2,1-2H3,(H,26,29)(H,30,31)/t15?,18-/m1/s1
InChIKeyMFJRCQKMMXSRER-KPMSDPLLSA-N
MW462.91 g/mol
LogP3.64
Rot. Bonds9

About 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid

2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid (PubChem CID 177063882) has the molecular formula C23H24ClFN2O5 and a molecular weight of 462.91 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid
PubChem CID177063882
Molecular FormulaC23H24ClFN2O5
Molecular Weight462.91 g/mol
Exact Mass462.14
IUPAC Name2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(F)ccc3n2C)cc1
InChIInChI=1S/C23H24ClFN2O5/c1-27-19-8-7-17(25)21(24)16(19)11-20(27)22(29)26-18(12-28)14-5-3-13(4-6-14)15(23(30)31)9-10-32-2/h3-8,11,15,18,28H,9-10,12H2,1-2H3,(H,26,29)(H,30,31)/t15?,18-/m1/s1
InChIKeyMFJRCQKMMXSRER-KPMSDPLLSA-N
XLogP3.64
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid with MolForge

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Related Compounds

2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid
CID 177063829
ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063848
4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid
CID 171812477
N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide
CID 130421832
4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid
CID 177063952
ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063868
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid
CID 130417857
2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane
CID 158739734
propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
CID 155563606
2-[(S)-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetic acid
CID 155548458
4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid
CID 158030626
3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane
CID 159316015

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid?
The IUPAC name of 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid (CID 177063882) is 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid is COCCC(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(F)ccc3n2C)cc1.
What is the InChIKey of 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid?
The InChIKey is MFJRCQKMMXSRER-KPMSDPLLSA-N. The full InChI is InChI=1S/C23H24ClFN2O5/c1-27-19-8-7-17(25)21(24)16(19)11-20(27)22(29)26-18(12-28)14-5-3-13(4-6-14)15(23(30)31)9-10-32-2/h3-8,11,15,18,28H,9-10,12H2,1-2H3,(H,26,29)(H,30,31)/t15?,18-/m1/s1.
What are the key properties of 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid?
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid has a molecular weight of 462.91 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 177063882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).