2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile

C17H12N4O2 — CID 45490315

IUPAC2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile
SMILESCOc1ccc(-c2c(N)n(O)c3cc(C#N)c(C#N)cc23)cc1
InChIInChI=1S/C17H12N4O2/c1-23-13-4-2-10(3-5-13)16-14-6-11(8-18)12(9-19)7-15(14)21(22)17(16)20/h2-7,22H,20H2,1H3
InChIKeyMEYDKYDLCUNRJN-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.88
Rot. Bonds2

About 2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile

2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile (PubChem CID 45490315) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile
PubChem CID45490315
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile
SMILESCOc1ccc(-c2c(N)n(O)c3cc(C#N)c(C#N)cc23)cc1
InChIInChI=1S/C17H12N4O2/c1-23-13-4-2-10(3-5-13)16-14-6-11(8-18)12(9-19)7-15(14)21(22)17(16)20/h2-7,22H,20H2,1H3
InChIKeyMEYDKYDLCUNRJN-UHFFFAOYSA-N
XLogP2.88
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-1-oxidoindole-5,6-dicarbonitrile
CID 51802202
3-chloro-2-(4-methoxyphenyl)-1-methylindole-5,6-dicarbonitrile
CID 118727528
3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile
CID 127046560
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
3-amino-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 51348534
5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile
CID 71176607
4-fluoro-2-(4-methoxyphenyl)benzonitrile
CID 67042916
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 783110
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
1-methoxy-2,3-bis(4-methoxyphenyl)indolizine-8-carbonitrile
CID 134976633
2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile
CID 44517380
5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 2763873

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile?
The IUPAC name of 2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile (CID 45490315) is 2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile.
What is the SMILES notation for 2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile?
The canonical SMILES for 2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile is COc1ccc(-c2c(N)n(O)c3cc(C#N)c(C#N)cc23)cc1.
What is the InChIKey of 2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile?
The InChIKey is MEYDKYDLCUNRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-23-13-4-2-10(3-5-13)16-14-6-11(8-18)12(9-19)7-15(14)21(22)17(16)20/h2-7,22H,20H2,1H3.
What are the key properties of 2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile?
2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile has a molecular weight of 304.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-hydroxy-3-(4-methoxyphenyl)indole-5,6-dicarbonitrile is sourced from PubChem (CID 45490315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).