(2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid

C17H19FN2O3 — CID 122116474

IUPAC(2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)Cc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C17H19FN2O3/c1-10-13(17(22)23)3-2-6-20(10)16(21)7-11-9-19-15-8-12(18)4-5-14(11)15/h4-5,8-10,13,19H,2-3,6-7H2,1H3,(H,22,23)/t10-,13-/m1/s1
InChIKeyCDVAKJWVGVYFME-ZWNOBZJWSA-N
MW318.35 g/mol
LogP2.56
Rot. Bonds3

About (2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116474) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is (2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116474
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name(2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)Cc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C17H19FN2O3/c1-10-13(17(22)23)3-2-6-20(10)16(21)7-11-9-19-15-8-12(18)4-5-14(11)15/h4-5,8-10,13,19H,2-3,6-7H2,1H3,(H,22,23)/t10-,13-/m1/s1
InChIKeyCDVAKJWVGVYFME-ZWNOBZJWSA-N
XLogP2.56
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

1-(azepan-1-yl)-2-(6-fluoro-1H-indol-3-yl)ethanone
CID 110856306
(2R,3R)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116580
2-(6-fluoro-1H-indol-3-yl)-1-(4-methylsulfinylpiperazin-1-yl)ethanone
CID 123386544
2-(6-fluoro-1H-indol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 172548059
2-(5-fluoro-1H-indol-3-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 111425118
(2S)-2-(6-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylic acid
CID 138596030
(2R,3R)-1-(2-bromo-5-fluorobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115089
(2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116462
2-amino-1-[2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one;ethane
CID 143838727
(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116006
2-(6-fluoro-1H-indol-3-yl)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 95974075
2-(6-fluoro-1H-indol-3-yl)-N-[1-(2-hydroxycyclohexyl)piperidin-4-yl]acetamide
CID 127603569

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid (CID 122116474) is (2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)Cc1c[nH]c2cc(F)ccc12.
What is the InChIKey of (2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is CDVAKJWVGVYFME-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-10-13(17(22)23)3-2-6-20(10)16(21)7-11-9-19-15-8-12(18)4-5-14(11)15/h4-5,8-10,13,19H,2-3,6-7H2,1H3,(H,22,23)/t10-,13-/m1/s1.
What are the key properties of (2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).