3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile

C19H15N3O2 — CID 127047856

IUPAC3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile
SMILESCOn1c(-c2ccc(C)cc2)c(CO)c2cc(C#N)c(C#N)cc21
InChIInChI=1S/C19H15N3O2/c1-12-3-5-13(6-4-12)19-17(11-23)16-7-14(9-20)15(10-21)8-18(16)22(19)24-2/h3-8,23H,11H2,1-2H3
InChIKeyGLESKLHKOLLZPD-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.91
Rot. Bonds3

About 3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile

3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile (PubChem CID 127047856) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile
PubChem CID127047856
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile
SMILESCOn1c(-c2ccc(C)cc2)c(CO)c2cc(C#N)c(C#N)cc21
InChIInChI=1S/C19H15N3O2/c1-12-3-5-13(6-4-12)19-17(11-23)16-7-14(9-20)15(10-21)8-18(16)22(19)24-2/h3-8,23H,11H2,1-2H3
InChIKeyGLESKLHKOLLZPD-UHFFFAOYSA-N
XLogP2.91
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile?
The IUPAC name of 3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile (CID 127047856) is 3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile.
What is the SMILES notation for 3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile?
The canonical SMILES for 3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile is COn1c(-c2ccc(C)cc2)c(CO)c2cc(C#N)c(C#N)cc21.
What is the InChIKey of 3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile?
The InChIKey is GLESKLHKOLLZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-12-3-5-13(6-4-12)19-17(11-23)16-7-14(9-20)15(10-21)8-18(16)22(19)24-2/h3-8,23H,11H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile?
3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile has a molecular weight of 317.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-methoxy-2-(4-methylphenyl)indole-5,6-dicarbonitrile is sourced from PubChem (CID 127047856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).