(2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone

C16H19NO — CID 2330527

IUPAC(2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone
SMILESCN1/C(=C/C(=O)C2CC2)C(C)(C)c2ccccc21
InChIInChI=1S/C16H19NO/c1-16(2)12-6-4-5-7-13(12)17(3)15(16)10-14(18)11-8-9-11/h4-7,10-11H,8-9H2,1-3H3/b15-10+
InChIKeyLMRHSOASWKBFFS-XNTDXEJSSA-N
MW241.33 g/mol
LogP3.28
Rot. Bonds2

About (2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone

(2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone (PubChem CID 2330527) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is (2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone.

Molecular Properties

Compound Name(2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone
PubChem CID2330527
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name(2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone
SMILESCN1/C(=C/C(=O)C2CC2)C(C)(C)c2ccccc21
InChIInChI=1S/C16H19NO/c1-16(2)12-6-4-5-7-13(12)17(3)15(16)10-14(18)11-8-9-11/h4-7,10-11H,8-9H2,1-3H3/b15-10+
InChIKeyLMRHSOASWKBFFS-XNTDXEJSSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Formylmethylene)-1,3,3-trimethylindoline
CID 1712851
1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde
CID 6789
1-cyclopropanecarbonyl-2,3-dihydro-1H-indole
CID 730204
3-(2-Methyl-2,3-dihydroindol-1-yl)cyclohex-2-en-1-one
CID 4604925
(2E,5E)-2,5-bis(2-((E)-1,3,3-trimethylindolin-2-ylidene)ethylidene)cyclopentan-1-one
CID 44669316
Cyclopentanone, 2,5-bis[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-
CID 53422916
Cyclopentanone, 2,5-bis((1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene)-
CID 56843490
2,5-Bis[2-(1,3,3-trimethyl-1,3-dihydro-2h-indol-2-ylidene)ethylidene]cyclopentanone
CID 59098813
2-Cyano-4-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-but-2-enoic acid amide
CID 5756548
1-(2,3,3-Trimethylindolin-1-yl)ethanone
CID 90643765
Spiro(cyclopropane-1,2'(2H)-indol)-3'(1'H)-one, 1'-methyl-
CID 3048859
(2E,5E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177697262

Frequently Asked Questions

What is the IUPAC name of (2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
The IUPAC name of (2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone (CID 2330527) is (2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone.
What is the SMILES notation for (2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
The canonical SMILES for (2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone is CN1/C(=C/C(=O)C2CC2)C(C)(C)c2ccccc21.
What is the InChIKey of (2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
The InChIKey is LMRHSOASWKBFFS-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H19NO/c1-16(2)12-6-4-5-7-13(12)17(3)15(16)10-14(18)11-8-9-11/h4-7,10-11H,8-9H2,1-3H3/b15-10+.
What are the key properties of (2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone?
(2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone has a molecular weight of 241.33 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone is sourced from PubChem (CID 2330527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).