1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one

C15H20ClNO — CID 123375800

IUPAC1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one
SMILESCCN1c2ccccc2C(C)(C)C1CC(=O)CCl
InChIInChI=1S/C15H20ClNO/c1-4-17-13-8-6-5-7-12(13)15(2,3)14(17)9-11(18)10-16/h5-8,14H,4,9-10H2,1-3H3
InChIKeySQXXXGBBEAXLGO-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.37
Rot. Bonds4

About 1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one

1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one (PubChem CID 123375800) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one
PubChem CID123375800
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one
SMILESCCN1c2ccccc2C(C)(C)C1CC(=O)CCl
InChIInChI=1S/C15H20ClNO/c1-4-17-13-8-6-5-7-12(13)15(2,3)14(17)9-11(18)10-16/h5-8,14H,4,9-10H2,1-3H3
InChIKeySQXXXGBBEAXLGO-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one
CID 59773729
4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid
CID 141175126
4-(1,3,3-trimethyl-2H-indol-2-yl)butanamide
CID 15532333
1-benzyl-3,3-dimethyl-2-prop-2-enyl-2H-indole
CID 11087073
(3E)-1-chloro-3-(1-ethyl-3,3-dimethylindol-2-ylidene)propan-2-one
CID 89211871
6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide
CID 146418024
2-chloro-1,3-diethyl-2H-benzimidazole
CID 69082202
2-(1-ethyl-2,3-dihydroindol-2-yl)acetic acid
CID 115106317
hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide
CID 173098178
(3aS,8bR)-4-ethyl-8b-fluoro-2,3a-dihydro-1H-furo[2,3-b]indole
CID 146293190
N-[2-(1-dodecyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-N-phenylacetamide
CID 67830438
2-(1,3,3-trimethyl-2H-indol-2-yl)acetonitrile
CID 67262655

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one?
The IUPAC name of 1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one (CID 123375800) is 1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one?
The canonical SMILES for 1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one is CCN1c2ccccc2C(C)(C)C1CC(=O)CCl.
What is the InChIKey of 1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one?
The InChIKey is SQXXXGBBEAXLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-4-17-13-8-6-5-7-12(13)15(2,3)14(17)9-11(18)10-16/h5-8,14H,4,9-10H2,1-3H3.
What are the key properties of 1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one?
1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one has a molecular weight of 265.78 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one is sourced from PubChem (CID 123375800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).