2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile

C20H24N2O — CID 11243776

IUPAC2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile
SMILESCC(C)=CCN1C(=O)C(CC#N)(CC=C(C)C)c2ccccc21
InChIInChI=1S/C20H24N2O/c1-15(2)9-11-20(12-13-21)17-7-5-6-8-18(17)22(19(20)23)14-10-16(3)4/h5-10H,11-12,14H2,1-4H3
InChIKeyYDXFDLCXKMJQKJ-UHFFFAOYSA-N
MW308.43 g/mol
LogP4.51
Rot. Bonds5

About 2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile

2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile (PubChem CID 11243776) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile
PubChem CID11243776
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile
SMILESCC(C)=CCN1C(=O)C(CC#N)(CC=C(C)C)c2ccccc21
InChIInChI=1S/C20H24N2O/c1-15(2)9-11-20(12-13-21)17-7-5-6-8-18(17)22(19(20)23)14-10-16(3)4/h5-10H,11-12,14H2,1-4H3
InChIKeyYDXFDLCXKMJQKJ-UHFFFAOYSA-N
XLogP4.51
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide
CID 162397249
3-(hydroxymethyl)-1,3-bis(prop-2-enyl)indol-2-one
CID 132572570
2-[3-(3-bromopropyl)-1-methyl-2-oxoindol-3-yl]acetonitrile
CID 102324118
1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(3-methylbut-2-enyl)indol-2-one
CID 132512055
(9S)-1'-(3-methylbut-2-enyl)-5,5-dioxospiro[8H-pyrido[1,2-b][1,2]benzothiazole-9,3'-indole]-2',7-dione
CID 138964315
3-hydroxy-3-methyl-1-prop-2-enylindol-2-one
CID 177313716
2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
CID 10643437
5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
CID 102590418
methyl (1R,3aS,8bS)-1-cyano-8b-(3-methylbut-2-enyl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 101118448
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958
3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile
CID 134968069
2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile
CID 150648656

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile?
The IUPAC name of 2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile (CID 11243776) is 2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile?
The canonical SMILES for 2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile is CC(C)=CCN1C(=O)C(CC#N)(CC=C(C)C)c2ccccc21.
What is the InChIKey of 2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile?
The InChIKey is YDXFDLCXKMJQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-15(2)9-11-20(12-13-21)17-7-5-6-8-18(17)22(19(20)23)14-10-16(3)4/h5-10H,11-12,14H2,1-4H3.
What are the key properties of 2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile?
2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile has a molecular weight of 308.43 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile is sourced from PubChem (CID 11243776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).