(2-pyridin-3-yl-1H-indol-3-yl) butanoate

C17H16N2O2 — CID 70194971

IUPAC(2-pyridin-3-yl-1H-indol-3-yl) butanoate
SMILESCCCC(=O)Oc1c(-c2cccnc2)[nH]c2ccccc12
InChIInChI=1S/C17H16N2O2/c1-2-6-15(20)21-17-13-8-3-4-9-14(13)19-16(17)12-7-5-10-18-11-12/h3-5,7-11,19H,2,6H2,1H3
InChIKeyJMKWHOBMWIJQNZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.94
Rot. Bonds4

About (2-pyridin-3-yl-1H-indol-3-yl) butanoate

(2-pyridin-3-yl-1H-indol-3-yl) butanoate (PubChem CID 70194971) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (2-pyridin-3-yl-1H-indol-3-yl) butanoate.

Molecular Properties

Compound Name(2-pyridin-3-yl-1H-indol-3-yl) butanoate
PubChem CID70194971
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(2-pyridin-3-yl-1H-indol-3-yl) butanoate
SMILESCCCC(=O)Oc1c(-c2cccnc2)[nH]c2ccccc12
InChIInChI=1S/C17H16N2O2/c1-2-6-15(20)21-17-13-8-3-4-9-14(13)19-16(17)12-7-5-10-18-11-12/h3-5,7-11,19H,2,6H2,1H3
InChIKeyJMKWHOBMWIJQNZ-UHFFFAOYSA-N
XLogP3.94
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-pyridin-3-yl-1H-indole-3-carbaldehyde
CID 2771714
(3R)-3-methyl-2-oxo-N-[2-(2-pyridin-3-yl-1H-indol-3-yl)ethyl]pentanamide
CID 102007995
methyl 8-(3-methyl-2-pyridin-3-yl-1H-indol-4-yl)octanoate
CID 70528899
3-(3-methyl-2-pyridin-3-yl-1H-indol-5-yl)propanoic acid;hydrochloride
CID 70490518
methyl 3-(5-pyridin-3-yl-1H-pyrazol-4-yl)propanoate
CID 121212172
4-pyridin-3-yl-10H-azepino[3,4-b]indole-1,3-dione
CID 101095307
phenyl butanoate
CID 20354
(2,6-dihydroxyphenyl) butanoate
CID 91363565
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
1-(2,5-dimethoxyphenyl)-3-(2-pyridin-3-yl-1H-indol-3-yl)urea
CID 46386711
4-(hydroxymethyl)-5-pyridin-3-yl-3,6-dihydro-1H-azepino[3,2-b]indol-2-one
CID 118141639

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-3-yl-1H-indol-3-yl) butanoate?
The IUPAC name of (2-pyridin-3-yl-1H-indol-3-yl) butanoate (CID 70194971) is (2-pyridin-3-yl-1H-indol-3-yl) butanoate.
What is the SMILES notation for (2-pyridin-3-yl-1H-indol-3-yl) butanoate?
The canonical SMILES for (2-pyridin-3-yl-1H-indol-3-yl) butanoate is CCCC(=O)Oc1c(-c2cccnc2)[nH]c2ccccc12.
What is the InChIKey of (2-pyridin-3-yl-1H-indol-3-yl) butanoate?
The InChIKey is JMKWHOBMWIJQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-2-6-15(20)21-17-13-8-3-4-9-14(13)19-16(17)12-7-5-10-18-11-12/h3-5,7-11,19H,2,6H2,1H3.
What are the key properties of (2-pyridin-3-yl-1H-indol-3-yl) butanoate?
(2-pyridin-3-yl-1H-indol-3-yl) butanoate has a molecular weight of 280.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-3-yl-1H-indol-3-yl) butanoate is sourced from PubChem (CID 70194971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).