(E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid

C16H20N2O2 — CID 82750549

IUPAC(E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCC3CCCCC32)nc1
InChIInChI=1S/C16H20N2O2/c19-16(20)8-6-12-5-7-15(17-11-12)18-10-9-13-3-1-2-4-14(13)18/h5-8,11,13-14H,1-4,9-10H2,(H,19,20)/b8-6+
InChIKeyRFHKOEUYHJZSPI-SOFGYWHQSA-N
MW272.35 g/mol
LogP2.95
Rot. Bonds3

About (E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 82750549) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID82750549
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCC3CCCCC32)nc1
InChIInChI=1S/C16H20N2O2/c19-16(20)8-6-12-5-7-15(17-11-12)18-10-9-13-3-1-2-4-14(13)18/h5-8,11,13-14H,1-4,9-10H2,(H,19,20)/b8-6+
InChIKeyRFHKOEUYHJZSPI-SOFGYWHQSA-N
XLogP2.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

3-(6-piperidin-1-yl-3-pyridinyl)prop-2-enoic acid
CID 69116911
(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 10681065
(E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80637473
(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633925
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 80632883
(E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80632941
1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 133354493
(4aR,8aR)-1-(5-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727780
(E)-3-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 82750265
(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633917
3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 76978681
(E)-3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]prop-2-enoic acid
CID 115561317

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 82750549) is (E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCC3CCCCC32)nc1.
What is the InChIKey of (E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RFHKOEUYHJZSPI-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-16(20)8-6-12-5-7-15(17-11-12)18-10-9-13-3-1-2-4-14(13)18/h5-8,11,13-14H,1-4,9-10H2,(H,19,20)/b8-6+.
What are the key properties of (E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 82750549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).