(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one

C15H18ClNO — CID 89211871

IUPAC(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one
SMILESCCN1/C(=C/C(=O)CCl)C(C)(C)c2ccccc21
InChIInChI=1S/C15H18ClNO/c1-4-17-13-8-6-5-7-12(13)15(2,3)14(17)9-11(18)10-16/h5-9H,4,10H2,1-3H3/b14-9+
InChIKeyHKBWUOWQPQVHMR-NTEUORMPSA-N
MW263.77 g/mol
LogP3.50
Rot. Bonds3

About (3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one

(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one (PubChem CID 89211871) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is (3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one
PubChem CID89211871
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one
SMILESCCN1/C(=C/C(=O)CCl)C(C)(C)c2ccccc21
InChIInChI=1S/C15H18ClNO/c1-4-17-13-8-6-5-7-12(13)15(2,3)14(17)9-11(18)10-16/h5-9H,4,10H2,1-3H3/b14-9+
InChIKeyHKBWUOWQPQVHMR-NTEUORMPSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 163321760
3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 177405876
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
CID 88817000
(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177495914
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98410855
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 89433108
2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
CID 2341500
(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 15945178

Frequently Asked Questions

What is the IUPAC name of (3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one (CID 89211871) is (3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one is CCN1/C(=C/C(=O)CCl)C(C)(C)c2ccccc21.
What is the InChIKey of (3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one?
The InChIKey is HKBWUOWQPQVHMR-NTEUORMPSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-4-17-13-8-6-5-7-12(13)15(2,3)14(17)9-11(18)10-16/h5-9H,4,10H2,1-3H3/b14-9+.
What are the key properties of (3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one?
(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one has a molecular weight of 263.77 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 89211871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).