(3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid

C16H17ClN2O3 — CID 97323831

IUPAC(3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)C1
InChIInChI=1S/C16H17ClN2O3/c17-12-3-4-13-11(8-18-14(13)7-12)6-15(20)19-5-1-2-10(9-19)16(21)22/h3-4,7-8,10,18H,1-2,5-6,9H2,(H,21,22)/t10-/m0/s1
InChIKeyLTKBBRGNODKCRM-JTQLQIEISA-N
MW320.78 g/mol
LogP2.69
Rot. Bonds3

About (3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 97323831) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is (3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID97323831
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name(3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)C1
InChIInChI=1S/C16H17ClN2O3/c17-12-3-4-13-11(8-18-14(13)7-12)6-15(20)19-5-1-2-10(9-19)16(21)22/h3-4,7-8,10,18H,1-2,5-6,9H2,(H,21,22)/t10-/m0/s1
InChIKeyLTKBBRGNODKCRM-JTQLQIEISA-N
XLogP2.69
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 40816462
2-(6-chloro-1H-indol-3-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 146106122
2-(6-chloro-1H-indol-3-yl)-1-morpholin-4-ylethanone
CID 110849334
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 51519873
1-(3-benzoylpiperidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 110394484
1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxamide
CID 43397905
(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
1-(azepan-1-yl)-2-(6-fluoro-1H-indol-3-yl)ethanone
CID 110856306
2-(6-chloro-1H-indol-3-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 95232987
(3S)-N-[(2-chlorophenyl)methyl]-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxamide
CID 40899994
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
2-(1H-indol-3-yl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethanone
CID 95712165

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid (CID 97323831) is (3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)C1.
What is the InChIKey of (3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is LTKBBRGNODKCRM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClN2O3/c17-12-3-4-13-11(8-18-14(13)7-12)6-15(20)19-5-1-2-10(9-19)16(21)22/h3-4,7-8,10,18H,1-2,5-6,9H2,(H,21,22)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 320.78 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97323831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).