3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile

C18H10BrN3O — CID 90203858

IUPAC3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile
SMILESN#C/C(=C\c1cc(C#N)ccc1O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H10BrN3O/c19-14-2-3-17-15(7-14)16(10-22-17)13(9-21)6-12-5-11(8-20)1-4-18(12)23/h1-7,10,22-23H/b13-6+
InChIKeySVSRPKIHHMBJAR-AWNIVKPZSA-N
MW364.20 g/mol
LogP4.57
Rot. Bonds2

About 3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile

3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile (PubChem CID 90203858) has the molecular formula C18H10BrN3O and a molecular weight of 364.20 g/mol. Its IUPAC name is 3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile
PubChem CID90203858
Molecular FormulaC18H10BrN3O
Molecular Weight364.20 g/mol
Exact Mass363.00
IUPAC Name3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile
SMILESN#C/C(=C\c1cc(C#N)ccc1O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H10BrN3O/c19-14-2-3-17-15(7-14)16(10-22-17)13(9-21)6-12-5-11(8-20)1-4-18(12)23/h1-7,10,22-23H/b13-6+
InChIKeySVSRPKIHHMBJAR-AWNIVKPZSA-N
XLogP4.57
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 54.57
H-Bond Donors ≤ 52
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 3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile (CID 90203858) is 3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile is N#C/C(=C\c1cc(C#N)ccc1O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile?
The InChIKey is SVSRPKIHHMBJAR-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H10BrN3O/c19-14-2-3-17-15(7-14)16(10-22-17)13(9-21)6-12-5-11(8-20)1-4-18(12)23/h1-7,10,22-23H/b13-6+.
What are the key properties of 3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile?
3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile has a molecular weight of 364.20 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 90203858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).