3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile

C18H13N3O2 — CID 127047626

IUPAC3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile
SMILESCOn1c(-c2ccccc2)c(CO)c2cc(C#N)c(C#N)cc21
InChIInChI=1S/C18H13N3O2/c1-23-21-17-8-14(10-20)13(9-19)7-15(17)16(11-22)18(21)12-5-3-2-4-6-12/h2-8,22H,11H2,1H3
InChIKeyWTQVRTGDBRIUSX-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.60
Rot. Bonds3

About 3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile

3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile (PubChem CID 127047626) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile
PubChem CID127047626
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile
SMILESCOn1c(-c2ccccc2)c(CO)c2cc(C#N)c(C#N)cc21
InChIInChI=1S/C18H13N3O2/c1-23-21-17-8-14(10-20)13(9-19)7-15(17)16(11-22)18(21)12-5-3-2-4-6-12/h2-8,22H,11H2,1H3
InChIKeyWTQVRTGDBRIUSX-UHFFFAOYSA-N
XLogP2.60
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.60
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-phenylindole-5,6-dicarbonitrile?
The IUPAC name of 3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile (CID 127047626) is 3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile.
What is the SMILES notation for 3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile?
The canonical SMILES for 3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile is COn1c(-c2ccccc2)c(CO)c2cc(C#N)c(C#N)cc21.
What is the InChIKey of 3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile?
The InChIKey is WTQVRTGDBRIUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-23-21-17-8-14(10-20)13(9-19)7-15(17)16(11-22)18(21)12-5-3-2-4-6-12/h2-8,22H,11H2,1H3.
What are the key properties of 3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile?
3-(hydroxymethyl)-1-methoxy-2-phenylindole-5,6-dicarbonitrile has a molecular weight of 303.32 g/mol, XLogP of 2.60, 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-phenylindole-5,6-dicarbonitrile is sourced from PubChem (CID 127047626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).