4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile

C15H18N2O — CID 82477778

IUPAC4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile
SMILESCN1C(=O)C(C)(C)c2cc(CCCC#N)ccc21
InChIInChI=1S/C15H18N2O/c1-15(2)12-10-11(6-4-5-9-16)7-8-13(12)17(3)14(15)18/h7-8,10H,4-6H2,1-3H3
InChIKeyWRYATOCRBPRVDT-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.79
Rot. Bonds3

About 4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile

4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile (PubChem CID 82477778) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile.

Molecular Properties

Compound Name4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile
PubChem CID82477778
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile
SMILESCN1C(=O)C(C)(C)c2cc(CCCC#N)ccc21
InChIInChI=1S/C15H18N2O/c1-15(2)12-10-11(6-4-5-9-16)7-8-13(12)17(3)14(15)18/h7-8,10H,4-6H2,1-3H3
InChIKeyWRYATOCRBPRVDT-UHFFFAOYSA-N
XLogP2.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-hydroxypropyl)-1,3,3-trimethylindol-2-one
CID 82475607
4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile
CID 82471108
1-propan-2-yl-3-[2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]urea
CID 110776055
N-[2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]pentanamide
CID 110790328
N-[2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]cyclopropanecarboxamide
CID 110790327
5-(1,3-dimethyl-2-oxoindol-3-yl)pentanenitrile
CID 154710024
N-(3-methoxypropyl)-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetamide
CID 110771006
5-(1-hydroxypentyl)-1,3,3-trimethylindol-2-one
CID 82172354
5-(1-hydroxypropyl)-1,3,3-trimethylindol-2-one
CID 82172350
N-[(4-fluorophenyl)methyl]-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetamide
CID 110771024
3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile
CID 116996965
3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile
CID 82471110

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile?
The IUPAC name of 4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile (CID 82477778) is 4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile.
What is the SMILES notation for 4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile?
The canonical SMILES for 4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile is CN1C(=O)C(C)(C)c2cc(CCCC#N)ccc21.
What is the InChIKey of 4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile?
The InChIKey is WRYATOCRBPRVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-15(2)12-10-11(6-4-5-9-16)7-8-13(12)17(3)14(15)18/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile?
4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile has a molecular weight of 242.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,3-trimethyl-2-oxoindol-5-yl)butanenitrile is sourced from PubChem (CID 82477778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).