2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile

C18H17N3O4 — CID 22180689

IUPAC2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile
SMILESCOc1cc(Oc2ccc3c(c2)c(C#N)c(N)n3C)cc(OC)c1O
InChIInChI=1S/C18H17N3O4/c1-21-14-5-4-10(6-12(14)13(9-19)18(21)20)25-11-7-15(23-2)17(22)16(8-11)24-3/h4-8,22H,20H2,1-3H3
InChIKeyMDSVCUBAIIFQBC-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.15
Rot. Bonds4

About 2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile

2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile (PubChem CID 22180689) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile
PubChem CID22180689
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile
SMILESCOc1cc(Oc2ccc3c(c2)c(C#N)c(N)n3C)cc(OC)c1O
InChIInChI=1S/C18H17N3O4/c1-21-14-5-4-10(6-12(14)13(9-19)18(21)20)25-11-7-15(23-2)17(22)16(8-11)24-3/h4-8,22H,20H2,1-3H3
InChIKeyMDSVCUBAIIFQBC-UHFFFAOYSA-N
XLogP3.15
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile?
The IUPAC name of 2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile (CID 22180689) is 2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile.
What is the SMILES notation for 2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile?
The canonical SMILES for 2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile is COc1cc(Oc2ccc3c(c2)c(C#N)c(N)n3C)cc(OC)c1O.
What is the InChIKey of 2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile?
The InChIKey is MDSVCUBAIIFQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-21-14-5-4-10(6-12(14)13(9-19)18(21)20)25-11-7-15(23-2)17(22)16(8-11)24-3/h4-8,22H,20H2,1-3H3.
What are the key properties of 2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile?
2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile has a molecular weight of 339.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-hydroxy-3,5-dimethoxyphenoxy)-1-methylindole-3-carbonitrile is sourced from PubChem (CID 22180689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).