2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile

C17H12ClN3O — CID 123360461

IUPAC2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOc1ccncc1C=C(C#N)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C17H12ClN3O/c1-22-17-4-5-20-9-12(17)6-11(8-19)15-10-21-16-7-13(18)2-3-14(15)16/h2-7,9-10,21H,1H3
InChIKeyJZVXOMGTWRCZND-UHFFFAOYSA-N
MW309.76 g/mol
LogP4.29
Rot. Bonds3

About 2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile

2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile (PubChem CID 123360461) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile
PubChem CID123360461
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOc1ccncc1C=C(C#N)c1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C17H12ClN3O/c1-22-17-4-5-20-9-12(17)6-11(8-19)15-10-21-16-7-13(18)2-3-14(15)16/h2-7,9-10,21H,1H3
InChIKeyJZVXOMGTWRCZND-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of 2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile (CID 123360461) is 2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for 2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile is COc1ccncc1C=C(C#N)c1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile?
The InChIKey is JZVXOMGTWRCZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c1-22-17-4-5-20-9-12(17)6-11(8-19)15-10-21-16-7-13(18)2-3-14(15)16/h2-7,9-10,21H,1H3.
What are the key properties of 2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile?
2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)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 2-(6-chloro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 123360461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).