3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid

C14H15FN2O3 — CID 119228216

IUPAC3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIInChI=1S/C14H15FN2O3/c1-8(14(19)20)7-17(2)13(18)12-6-9-10(15)4-3-5-11(9)16-12/h3-6,8,16H,7H2,1-2H3,(H,19,20)
InChIKeyZWVCGLAVJWQOEF-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.10
Rot. Bonds4

About 3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid

3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 119228216) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID119228216
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIInChI=1S/C14H15FN2O3/c1-8(14(19)20)7-17(2)13(18)12-6-9-10(15)4-3-5-11(9)16-12/h3-6,8,16H,7H2,1-2H3,(H,19,20)
InChIKeyZWVCGLAVJWQOEF-UHFFFAOYSA-N
XLogP2.10
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119228024
4-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-1H-indole-2-carboxamide
CID 109388525
4-fluoro-N-methyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide
CID 31401161
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
CID 55580692
4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-indole-2-carboxamide
CID 36704751
4-fluoro-N-methyl-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide
CID 110852607
4-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-indole-2-carboxamide
CID 36702819
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
CID 31936268
(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695269
N-[(4-ethoxyphenyl)methyl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
CID 36711727
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid
CID 122107742

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid (CID 119228216) is 3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1cc2c(F)cccc2[nH]1)C(=O)O.
What is the InChIKey of 3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is ZWVCGLAVJWQOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-8(14(19)20)7-17(2)13(18)12-6-9-10(15)4-3-5-11(9)16-12/h3-6,8,16H,7H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid?
3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 278.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).