(E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile

C17H12ClN3O — CID 67514149

IUPAC(E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCOc1ccc2[nH]cc(/C(C#N)=C\c3cnccc3Cl)c2c1
InChIInChI=1S/C17H12ClN3O/c1-22-13-2-3-17-14(7-13)15(10-21-17)11(8-19)6-12-9-20-5-4-16(12)18/h2-7,9-10,21H,1H3/b11-6-
InChIKeyIPWGNLMHMMBVSE-WDZFZDKYSA-N
MW309.76 g/mol
LogP4.29
Rot. Bonds3

About (E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile

(E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 67514149) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
PubChem CID67514149
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name(E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
SMILESCOc1ccc2[nH]cc(/C(C#N)=C\c3cnccc3Cl)c2c1
InChIInChI=1S/C17H12ClN3O/c1-22-13-2-3-17-14(7-13)15(10-21-17)11(8-19)6-12-9-20-5-4-16(12)18/h2-7,9-10,21H,1H3/b11-6-
InChIKeyIPWGNLMHMMBVSE-WDZFZDKYSA-N
XLogP4.29
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(5-fluoro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile
CID 171787546
2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile
CID 123360461
2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 75305823
[3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate
CID 90769301
[3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate
CID 171787551
(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile
CID 90204768
2-(5-bromo-1H-indol-3-yl)-3-[4-(furan-3-yl)-3-pyridinyl]prop-2-enenitrile
CID 123909918
2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile
CID 123194634
(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-(4-phenylsulfanyl-3-pyridinyl)prop-2-enenitrile
CID 90204464
(2Z,4Z)-2-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-3-pyridinyl)-4-pyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile
CID 87428417
(2Z,4Z)-4-(6-fluoro-3-pyridinyl)-2-(4-methoxy-1H-indol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-3-pyridin-3-ylhexa-2,4-dienedinitrile
CID 87428673
5-methoxy-3-[(Z)-2-pyridin-4-ylprop-1-enyl]-1H-indole
CID 5386680

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile (CID 67514149) is (E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile is COc1ccc2[nH]cc(/C(C#N)=C\c3cnccc3Cl)c2c1.
What is the InChIKey of (E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is IPWGNLMHMMBVSE-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c1-22-13-2-3-17-14(7-13)15(10-21-17)11(8-19)6-12-9-20-5-4-16(12)18/h2-7,9-10,21H,1H3/b11-6-.
What are the key properties of (E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile?
(E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 309.76 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 67514149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).