(Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile

C18H17N3O2 — CID 130286743

IUPAC(Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOC1=CC2C(/C(C#N)=C/c3ccc(OC)nc3)=CNC2C=C1
InChIInChI=1S/C18H17N3O2/c1-22-14-4-5-17-15(8-14)16(11-20-17)13(9-19)7-12-3-6-18(23-2)21-10-12/h3-8,10-11,15,17,20H,1-2H3/b13-7+
InChIKeyAISIDSOYPJRVCO-NTUHNPAUSA-N
MW307.35 g/mol
LogP2.57
Rot. Bonds4

About (Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile

(Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile (PubChem CID 130286743) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
PubChem CID130286743
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOC1=CC2C(/C(C#N)=C/c3ccc(OC)nc3)=CNC2C=C1
InChIInChI=1S/C18H17N3O2/c1-22-14-4-5-17-15(8-14)16(11-20-17)13(9-19)7-12-3-6-18(23-2)21-10-12/h3-8,10-11,15,17,20H,1-2H3/b13-7+
InChIKeyAISIDSOYPJRVCO-NTUHNPAUSA-N
XLogP2.57
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile with MolForge

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Related Compounds

(Z)-2-(2,4-dichlorophenyl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
CID 135042499
2-methoxy-5-[(Z)-2-nitrosoprop-1-enyl]pyridine
CID 89164549
(E)-3-(3-fluorophenyl)-2-(6-methoxy-3-pyridinyl)prop-2-enenitrile
CID 58780780
6-methoxypyridine-3-carbaldehyde
CID 3364576
(Z)-4-(6-methoxy-3-pyridinyl)-3-methylbut-3-en-2-amine
CID 103091947
(E)-4-(6-methoxy-3-pyridinyl)but-3-en-2-one
CID 90890451
methane;6-methoxypyridine-3-carbaldehyde;6-methoxypyridine-3-carbonitrile
CID 162105536
(Z)-3-[4-(aminomethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174922115
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
ethyl 2-cyano-2-(6-methoxy-3-pyridinyl)acetate
CID 118104999
2-methoxy-5-[(Z)-2-methoxyethenyl]pyridine
CID 45091043
(Z)-3-(4-fluorophenyl)-2-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174914424

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile (CID 130286743) is (Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile is COC1=CC2C(/C(C#N)=C/c3ccc(OC)nc3)=CNC2C=C1.
What is the InChIKey of (Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
The InChIKey is AISIDSOYPJRVCO-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-22-14-4-5-17-15(8-14)16(11-20-17)13(9-19)7-12-3-6-18(23-2)21-10-12/h3-8,10-11,15,17,20H,1-2H3/b13-7+.
What are the key properties of (Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
(Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile has a molecular weight of 307.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 130286743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).