(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile

C17H12BrN3O — CID 90204768

IUPAC(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOc1ncccc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H12BrN3O/c1-22-17-11(3-2-6-20-17)7-12(9-19)15-10-21-16-5-4-13(18)8-14(15)16/h2-8,10,21H,1H3/b12-7+
InChIKeyQDLIHZAKOVIGIY-KPKJPENVSA-N
MW354.21 g/mol
LogP4.40
Rot. Bonds3

About (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile

(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile (PubChem CID 90204768) has the molecular formula C17H12BrN3O and a molecular weight of 354.21 g/mol. Its IUPAC name is (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile
PubChem CID90204768
Molecular FormulaC17H12BrN3O
Molecular Weight354.21 g/mol
Exact Mass353.02
IUPAC Name(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOc1ncccc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C17H12BrN3O/c1-22-17-11(3-2-6-20-17)7-12(9-19)15-10-21-16-5-4-13(18)8-14(15)16/h2-8,10,21H,1H3/b12-7+
InChIKeyQDLIHZAKOVIGIY-KPKJPENVSA-N
XLogP4.40
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile
CID 90203858
(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
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-fluoro-1H-indol-3-yl)-3-(4-methoxy-3-pyridinyl)prop-2-enenitrile
CID 171787546
(E)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
CID 67514149
(Z)-2-(5-hydroxy-1H-indol-3-yl)-3-pyridin-2-ylprop-2-enenitrile
CID 130286793
(5-bromo-1H-indol-3-yl)-(3-methoxyphenyl)methanone
CID 43162092
[3-(1-cyano-2-pyridin-3-ylethenyl)-1H-indol-5-yl] acetate
CID 90769301
2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 75305823
(E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135678653
[3-[(Z)-1-cyano-2-pyridin-3-ylethenyl]-1H-indol-5-yl] hydrogen sulfate
CID 171787551

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile (CID 90204768) is (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile is COc1ncccc1/C=C(\C#N)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile?
The InChIKey is QDLIHZAKOVIGIY-KPKJPENVSA-N. The full InChI is InChI=1S/C17H12BrN3O/c1-22-17-11(3-2-6-20-17)7-12(9-19)15-10-21-16-5-4-13(18)8-14(15)16/h2-8,10,21H,1H3/b12-7+.
What are the key properties of (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile?
(Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile has a molecular weight of 354.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-bromo-1H-indol-3-yl)-3-(2-methoxy-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 90204768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).