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

C24H26ClFN2O4 — CID 177063848

IUPACethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(F)ccc3n2C)cc1
InChIInChI=1S/C24H26ClFN2O4/c1-4-16(24(31)32-5-2)14-6-8-15(9-7-14)19(13-29)27-23(30)21-12-17-20(28(21)3)11-10-18(26)22(17)25/h6-12,16,19,29H,4-5,13H2,1-3H3,(H,27,30)/t16?,19-/m1/s1
InChIKeyUYKOFAUEBNYQEV-LRTDYKAYSA-N
MW460.93 g/mol
LogP4.49
Rot. Bonds8

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

ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate (PubChem CID 177063848) has the molecular formula C24H26ClFN2O4 and a molecular weight of 460.93 g/mol. Its IUPAC name is ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
PubChem CID177063848
Molecular FormulaC24H26ClFN2O4
Molecular Weight460.93 g/mol
Exact Mass460.16
IUPAC Nameethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(F)ccc3n2C)cc1
InChIInChI=1S/C24H26ClFN2O4/c1-4-16(24(31)32-5-2)14-6-8-15(9-7-14)19(13-29)27-23(30)21-12-17-20(28(21)3)11-10-18(26)22(17)25/h6-12,16,19,29H,4-5,13H2,1-3H3,(H,27,30)/t16?,19-/m1/s1
InChIKeyUYKOFAUEBNYQEV-LRTDYKAYSA-N
XLogP4.49
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate 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-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063868
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid
CID 177063882
N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide
CID 130421832
4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid
CID 171812477
propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
CID 155563606
4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid
CID 177063952
2-[(S)-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetic acid
CID 155548458
propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-difluoro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
CID 155568226
2-[4-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid;prop-2-enyl 2-[4-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoate
CID 159180969
2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane
CID 158739734
ethyl 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]-4-methoxybutanoate
CID 177063809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate?
The IUPAC name of ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate (CID 177063848) is ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate.
What is the SMILES notation for ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate?
The canonical SMILES for ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate is CCOC(=O)C(CC)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(F)ccc3n2C)cc1.
What is the InChIKey of ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate?
The InChIKey is UYKOFAUEBNYQEV-LRTDYKAYSA-N. The full InChI is InChI=1S/C24H26ClFN2O4/c1-4-16(24(31)32-5-2)14-6-8-15(9-7-14)19(13-29)27-23(30)21-12-17-20(28(21)3)11-10-18(26)22(17)25/h6-12,16,19,29H,4-5,13H2,1-3H3,(H,27,30)/t16?,19-/m1/s1.
What are the key properties of ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate?
ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate has a molecular weight of 460.93 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate is sourced from PubChem (CID 177063848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).