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

C19H15N3O3 — CID 127046560

IUPAC3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile
SMILESCOc1ccc(-c2c(CO)c3cc(C#N)c(C#N)cc3n2OC)cc1
InChIInChI=1S/C19H15N3O3/c1-24-15-5-3-12(4-6-15)19-17(11-23)16-7-13(9-20)14(10-21)8-18(16)22(19)25-2/h3-8,23H,11H2,1-2H3
InChIKeyBNXHITVJRNAMLS-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.61
Rot. Bonds4

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

3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile (PubChem CID 127046560) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile
PubChem CID127046560
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile
SMILESCOc1ccc(-c2c(CO)c3cc(C#N)c(C#N)cc3n2OC)cc1
InChIInChI=1S/C19H15N3O3/c1-24-15-5-3-12(4-6-15)19-17(11-23)16-7-13(9-20)14(10-21)8-18(16)22(19)25-2/h3-8,23H,11H2,1-2H3
InChIKeyBNXHITVJRNAMLS-UHFFFAOYSA-N
XLogP2.61
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile?
The IUPAC name of 3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile (CID 127046560) is 3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile.
What is the SMILES notation for 3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile?
The canonical SMILES for 3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile is COc1ccc(-c2c(CO)c3cc(C#N)c(C#N)cc3n2OC)cc1.
What is the InChIKey of 3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile?
The InChIKey is BNXHITVJRNAMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-24-15-5-3-12(4-6-15)19-17(11-23)16-7-13(9-20)14(10-21)8-18(16)22(19)25-2/h3-8,23H,11H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile?
3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile has a molecular weight of 333.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-methoxy-2-(4-methoxyphenyl)indole-5,6-dicarbonitrile is sourced from PubChem (CID 127046560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).