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

C22H22ClFN2O4 — CID 177063829

IUPAC2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(F)ccc3n2C)cc1
InChIInChI=1S/C22H22ClFN2O4/c1-3-14(22(29)30)12-4-6-13(7-5-12)17(11-27)25-21(28)19-10-15-18(26(19)2)9-8-16(24)20(15)23/h4-10,14,17,27H,3,11H2,1-2H3,(H,25,28)(H,29,30)/t14?,17-/m1/s1
InChIKeyLZMADRJRIFRMNT-FBMWCMRBSA-N
MW432.88 g/mol
LogP4.01
Rot. Bonds7

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

2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid (PubChem CID 177063829) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid
PubChem CID177063829
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Name2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(F)ccc3n2C)cc1
InChIInChI=1S/C22H22ClFN2O4/c1-3-14(22(29)30)12-4-6-13(7-5-12)17(11-27)25-21(28)19-10-15-18(26(19)2)9-8-16(24)20(15)23/h4-10,14,17,27H,3,11H2,1-2H3,(H,25,28)(H,29,30)/t14?,17-/m1/s1
InChIKeyLZMADRJRIFRMNT-FBMWCMRBSA-N
XLogP4.01
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063848
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid
CID 177063882
4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid
CID 171812477
ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063868
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
2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid
CID 177063900
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
CID 130417859
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
2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid
CID 177063833

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]butanoic acid?
The IUPAC name of 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid (CID 177063829) is 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid.
What is the SMILES notation for 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid?
The canonical SMILES for 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid is CCC(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]butanoic acid?
The InChIKey is LZMADRJRIFRMNT-FBMWCMRBSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-3-14(22(29)30)12-4-6-13(7-5-12)17(11-27)25-21(28)19-10-15-18(26(19)2)9-8-16(24)20(15)23/h4-10,14,17,27H,3,11H2,1-2H3,(H,25,28)(H,29,30)/t14?,17-/m1/s1.
What are the key properties of 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid?
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid has a molecular weight of 432.88 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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]butanoic acid is sourced from PubChem (CID 177063829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).