2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid

C16H19FN2O3 — CID 119253265

IUPAC2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)O
InChIInChI=1S/C16H19FN2O3/c1-9(2)5-11(16(21)22)8-18-15(20)14-7-10-6-12(17)3-4-13(10)19-14/h3-4,6-7,9,11,19H,5,8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyYKGGEAHRZPVCCB-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.78
Rot. Bonds6

About 2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid

2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid (PubChem CID 119253265) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid
PubChem CID119253265
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)O
InChIInChI=1S/C16H19FN2O3/c1-9(2)5-11(16(21)22)8-18-15(20)14-7-10-6-12(17)3-4-13(10)19-14/h3-4,6-7,9,11,19H,5,8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyYKGGEAHRZPVCCB-UHFFFAOYSA-N
XLogP2.78
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-N-(4-methyl-2-morpholin-4-ylpentyl)-1H-indole-2-carboxamide
CID 46557915
N-benzyl-5-fluoro-1H-indole-2-carboxamide;ethane
CID 144936015
(2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194117
5-fluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-1H-indole-2-carboxamide
CID 109380589
N-benzyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride
CID 44666094
5-fluoro-N-(1-phenylethyl)-1H-indole-2-carboxamide
CID 4910187
5-fluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 111115526
5-fluoro-N-[(2R)-4-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 39982788
3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid
CID 170886871
5-fluoro-N-[(1R)-1-(3-fluorophenyl)ethyl]-1H-indole-2-carboxamide
CID 25487390
5-fluoro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-1H-indole-2-carboxamide
CID 39982579
3-[(5-fluoro-1H-indole-2-carbonyl)-methylamino]propanoic acid
CID 110834896

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid (CID 119253265) is 2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)O.
What is the InChIKey of 2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is YKGGEAHRZPVCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-9(2)5-11(16(21)22)8-18-15(20)14-7-10-6-12(17)3-4-13(10)19-14/h3-4,6-7,9,11,19H,5,8H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119253265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).