2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile

C30H36N4O2 — CID 157432602

IUPAC2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile
SMILESCc1cn(C)c2cc(C(C)C)c(OCC#N)cc12.Cc1cn(C)c2cc(C(C)C)c(OCC#N)cc12
InChIInChI=1S/2C15H18N2O/c2*1-10(2)12-7-14-13(11(3)9-17(14)4)8-15(12)18-6-5-16/h2*7-10H,6H2,1-4H3
InChIKeyBQSIMMJKHQAJTF-UHFFFAOYSA-N
MW484.64 g/mol
LogP7.03
Rot. Bonds6

About 2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile

2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile (PubChem CID 157432602) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile.

Molecular Properties

Compound Name2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile
PubChem CID157432602
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile
SMILESCc1cn(C)c2cc(C(C)C)c(OCC#N)cc12.Cc1cn(C)c2cc(C(C)C)c(OCC#N)cc12
InChIInChI=1S/2C15H18N2O/c2*1-10(2)12-7-14-13(11(3)9-17(14)4)8-15(12)18-6-5-16/h2*7-10H,6H2,1-4H3
InChIKeyBQSIMMJKHQAJTF-UHFFFAOYSA-N
XLogP7.03
TPSA75.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-methyl-2-oxo-5-propan-2-yl-4-pyridinyl)oxy]acetonitrile
CID 146972618
2-(4-fluoro-2-propan-2-ylphenoxy)acetonitrile
CID 129178506
2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile
CID 59598723
2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile
CID 162031098
2-methyl-5-(4-methyl-2-propan-2-ylphenoxy)pyrimidin-4-amine;2-(4-methyl-2-propan-2-ylphenoxy)acetonitrile
CID 159163664
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile
CID 116853795
5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane
CID 158050568
5-[(1,3-dimethyl-6-propan-2-ylindol-5-yl)methyl]pyrimidine-2,4-diamine
CID 59598651
4-but-2-ynoxy-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 82909797
1,2-dimethoxy-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylindole
CID 163892764
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
2-(5-iodo-2-methylphenoxy)acetonitrile
CID 130741781

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile?
The IUPAC name of 2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile (CID 157432602) is 2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile.
What is the SMILES notation for 2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile?
The canonical SMILES for 2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile is Cc1cn(C)c2cc(C(C)C)c(OCC#N)cc12.Cc1cn(C)c2cc(C(C)C)c(OCC#N)cc12.
What is the InChIKey of 2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile?
The InChIKey is BQSIMMJKHQAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18N2O/c2*1-10(2)12-7-14-13(11(3)9-17(14)4)8-15(12)18-6-5-16/h2*7-10H,6H2,1-4H3.
What are the key properties of 2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile?
2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile has a molecular weight of 484.64 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile is sourced from PubChem (CID 157432602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).