2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid

C22H23FN2O3 — CID 177063900

IUPAC2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(CNC(=O)c2cc3c(F)cc(C)cc3n2C)cc1
InChIInChI=1S/C22H23FN2O3/c1-4-16(22(27)28)15-7-5-14(6-8-15)12-24-21(26)20-11-17-18(23)9-13(2)10-19(17)25(20)3/h5-11,16H,4,12H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyCNCGPNRHTXAJHV-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid

2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid (PubChem CID 177063900) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid
PubChem CID177063900
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(CNC(=O)c2cc3c(F)cc(C)cc3n2C)cc1
InChIInChI=1S/C22H23FN2O3/c1-4-16(22(27)28)15-7-5-14(6-8-15)12-24-21(26)20-11-17-18(23)9-13(2)10-19(17)25(20)3/h5-11,16H,4,12H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyCNCGPNRHTXAJHV-UHFFFAOYSA-N
XLogP4.13
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol
CID 178002822
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid
CID 177063829
N-[(3-chloro-4-fluorophenyl)methyl]-1,5-dimethyl-4-oxopyrrolo[3,2-c]pyridine-2-carboxamide
CID 53134500
N-benzyl-2-(7,9-dimethylcarbazol-2-yl)acetamide
CID 163300073
1,4-dimethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 110852155
ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063848
2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857
2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid
CID 84789733
5-(diethylsulfamoyl)-1-methyl-N-[(4-methylphenyl)methyl]indole-2-carboxamide
CID 50802016
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116964078
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid
CID 177063882
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid?
The IUPAC name of 2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid (CID 177063900) is 2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid.
What is the SMILES notation for 2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid?
The canonical SMILES for 2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(CNC(=O)c2cc3c(F)cc(C)cc3n2C)cc1.
What is the InChIKey of 2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid?
The InChIKey is CNCGPNRHTXAJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-4-16(22(27)28)15-7-5-14(6-8-15)12-24-21(26)20-11-17-18(23)9-13(2)10-19(17)25(20)3/h5-11,16H,4,12H2,1-3H3,(H,24,26)(H,27,28).
What are the key properties of 2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid?
2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid has a molecular weight of 382.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-fluoro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]butanoic acid is sourced from PubChem (CID 177063900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).