1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile

C19H19N3O — CID 174514764

IUPAC1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile
SMILESCCC(c1cccc(NC)c1O)n1ccc2cc(C#N)ccc21
InChIInChI=1S/C19H19N3O/c1-3-17(15-5-4-6-16(21-2)19(15)23)22-10-9-14-11-13(12-20)7-8-18(14)22/h4-11,17,21,23H,3H2,1-2H3
InChIKeyMVGWACLOXZZJGQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.26
Rot. Bonds4

About 1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile

1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile (PubChem CID 174514764) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile
PubChem CID174514764
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile
SMILESCCC(c1cccc(NC)c1O)n1ccc2cc(C#N)ccc21
InChIInChI=1S/C19H19N3O/c1-3-17(15-5-4-6-16(21-2)19(15)23)22-10-9-14-11-13(12-20)7-8-18(14)22/h4-11,17,21,23H,3H2,1-2H3
InChIKeyMVGWACLOXZZJGQ-UHFFFAOYSA-N
XLogP4.26
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(5-cyanoindol-1-yl)-N-ethylpropanamide
CID 114015993
methyl 5-cyanoindole-1-carboxylate
CID 15422551
1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile
CID 114015947
3-[1-[4-(trifluoromethyl)indol-1-yl]propyl]benzonitrile
CID 175330098
3-(5-cyanoindol-1-yl)-2-methylpropanamide
CID 107920443
1-[(2,6-dichlorophenyl)methyl]indole-5-carbonitrile
CID 91690059
1-(3-oxobutyl)indole-5-carbonitrile
CID 107919976
3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
CID 43722767
1-(2-propan-2-ylsulfanylethyl)indole-5-carbonitrile
CID 114268853
1-(2-ethylbutyl)indole-6-carbonitrile
CID 114015638
1-(2-methylphenyl)indole-5-carbonitrile
CID 174335464
1-(2-anilinoethyl)indole-5-carbonitrile
CID 107920038

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile?
The IUPAC name of 1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile (CID 174514764) is 1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile.
What is the SMILES notation for 1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile?
The canonical SMILES for 1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile is CCC(c1cccc(NC)c1O)n1ccc2cc(C#N)ccc21.
What is the InChIKey of 1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile?
The InChIKey is MVGWACLOXZZJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-3-17(15-5-4-6-16(21-2)19(15)23)22-10-9-14-11-13(12-20)7-8-18(14)22/h4-11,17,21,23H,3H2,1-2H3.
What are the key properties of 1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile?
1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile has a molecular weight of 305.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-hydroxy-3-(methylamino)phenyl]propyl]indole-5-carbonitrile is sourced from PubChem (CID 174514764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).