methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate

C16H21NO2 — CID 77101859

IUPACmethyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate
SMILESCCC(=CCN1c2ccccc2CC1C)C(=O)OC
InChIInChI=1S/C16H21NO2/c1-4-13(16(18)19-3)9-10-17-12(2)11-14-7-5-6-8-15(14)17/h5-9,12H,4,10-11H2,1-3H3
InChIKeyFKJVVJHMKNMUNF-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.95
Rot. Bonds4

About methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate

methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate (PubChem CID 77101859) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate
PubChem CID77101859
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate
SMILESCCC(=CCN1c2ccccc2CC1C)C(=O)OC
InChIInChI=1S/C16H21NO2/c1-4-13(16(18)19-3)9-10-17-12(2)11-14-7-5-6-8-15(14)17/h5-9,12H,4,10-11H2,1-3H3
InChIKeyFKJVVJHMKNMUNF-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-2,3-dihydroindol-1-yl)pentan-2-ol
CID 62044766
2-ethoxy-3-(2-methyl-2,3-dihydroindol-1-yl)propanoic acid
CID 63067031
2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 22200023
4-(2-methyl-2,3-dihydroindol-1-yl)butanamide
CID 82040812
N-(3-methylbutan-2-yl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 86908313
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
4-(2-methyl-2,3-dihydroindol-1-yl)-N-propylbutan-1-amine
CID 55070127
3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid
CID 77006272
N-(2-methoxyphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 25346939
N-(ethylcarbamoyl)-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 8685970
N-butan-2-yl-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 47106290
1-(4-bromobutyl)-2-methyl-2,3-dihydroindole
CID 61286704

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate (CID 77101859) is methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate is CCC(=CCN1c2ccccc2CC1C)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate?
The InChIKey is FKJVVJHMKNMUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-13(16(18)19-3)9-10-17-12(2)11-14-7-5-6-8-15(14)17/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate?
methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate has a molecular weight of 259.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoate is sourced from PubChem (CID 77101859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).