2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile

C14H14N2O2 — CID 91484285

IUPAC2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile
SMILESCOC(=C(C#N)C=O)N1c2ccccc2CC1C
InChIInChI=1S/C14H14N2O2/c1-10-7-11-5-3-4-6-13(11)16(10)14(18-2)12(8-15)9-17/h3-6,9-10H,7H2,1-2H3
InChIKeyUSXXXQYMCBYADE-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.02
Rot. Bonds3

About 2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile

2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile (PubChem CID 91484285) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile
PubChem CID91484285
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile
SMILESCOC(=C(C#N)C=O)N1c2ccccc2CC1C
InChIInChI=1S/C14H14N2O2/c1-10-7-11-5-3-4-6-13(11)16(10)14(18-2)12(8-15)9-17/h3-6,9-10H,7H2,1-2H3
InChIKeyUSXXXQYMCBYADE-UHFFFAOYSA-N
XLogP2.02
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycyclohexyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 112532262
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
(2,6-dimethoxyphenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 17319734
3-(2-methoxyethylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 109015312
1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopentane-1-carbonitrile
CID 60677912
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(prop-2-ynylamino)ethanone
CID 78912909
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
4-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 7670955
N-(2,6-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carboxamide
CID 108868023
(2-methoxyphenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 19061805
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzonitrile
CID 4303205
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile?
The IUPAC name of 2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile (CID 91484285) is 2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile.
What is the SMILES notation for 2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile?
The canonical SMILES for 2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile is COC(=C(C#N)C=O)N1c2ccccc2CC1C.
What is the InChIKey of 2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile?
The InChIKey is USXXXQYMCBYADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10-7-11-5-3-4-6-13(11)16(10)14(18-2)12(8-15)9-17/h3-6,9-10H,7H2,1-2H3.
What are the key properties of 2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile?
2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile has a molecular weight of 242.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-methoxy-3-(2-methyl-2,3-dihydroindol-1-yl)prop-2-enenitrile is sourced from PubChem (CID 91484285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).