1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile

C21H23N3O — CID 59534664

IUPAC1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile
SMILESCc1c(-c2cccnc2)n(COCC(C)(C)C)c2ccc(C#N)cc12
InChIInChI=1S/C21H23N3O/c1-15-18-10-16(11-22)7-8-19(18)24(14-25-13-21(2,3)4)20(15)17-6-5-9-23-12-17/h5-10,12H,13-14H2,1-4H3
InChIKeyJBZOPBYMIJMWJO-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.90
Rot. Bonds4

About 1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile

1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile (PubChem CID 59534664) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile.

Molecular Properties

Compound Name1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile
PubChem CID59534664
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile
SMILESCc1c(-c2cccnc2)n(COCC(C)(C)C)c2ccc(C#N)cc12
InChIInChI=1S/C21H23N3O/c1-15-18-10-16(11-22)7-8-19(18)24(14-25-13-21(2,3)4)20(15)17-6-5-9-23-12-17/h5-10,12H,13-14H2,1-4H3
InChIKeyJBZOPBYMIJMWJO-UHFFFAOYSA-N
XLogP4.90
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile?
The IUPAC name of 1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile (CID 59534664) is 1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile.
What is the SMILES notation for 1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile?
The canonical SMILES for 1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile is Cc1c(-c2cccnc2)n(COCC(C)(C)C)c2ccc(C#N)cc12.
What is the InChIKey of 1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile?
The InChIKey is JBZOPBYMIJMWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-18-10-16(11-22)7-8-19(18)24(14-25-13-21(2,3)4)20(15)17-6-5-9-23-12-17/h5-10,12H,13-14H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile?
1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropoxymethyl)-3-methyl-2-pyridin-3-ylindole-5-carbonitrile is sourced from PubChem (CID 59534664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).