2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane

C15H20ClNO — CID 90976453

IUPAC2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane
SMILESC/C=C/[C@@H]1Cc2ccccc2N1C(=O)CCl.CC
InChIInChI=1S/C13H14ClNO.C2H6/c1-2-5-11-8-10-6-3-4-7-12(10)15(11)13(16)9-14;1-2/h2-7,11H,8-9H2,1H3;1-2H3/b5-2+;/t11-;/m1./s1
InChIKeyRJBYCQDTMPWYLX-MKRQTHEESA-N
MW265.78 g/mol
LogP3.79
Rot. Bonds2

About 2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane

2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane (PubChem CID 90976453) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane.

Molecular Properties

Compound Name2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane
PubChem CID90976453
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane
SMILESC/C=C/[C@@H]1Cc2ccccc2N1C(=O)CCl.CC
InChIInChI=1S/C13H14ClNO.C2H6/c1-2-5-11-8-10-6-3-4-7-12(10)15(11)13(16)9-14;1-2/h2-7,11H,8-9H2,1H3;1-2H3/b5-2+;/t11-;/m1./s1
InChIKeyRJBYCQDTMPWYLX-MKRQTHEESA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole
CID 90799383
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
N-(2-chloroethyl)-2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoacetamide
CID 108513998
2-chloro-1-[2-(1H-indol-3-yl)-2,3-dihydroindol-1-yl]ethanone
CID 78738416
N-(2-chloroacetyl)-2-methyl-2,3-dihydroindole-1-carboxamide
CID 43146117
2-chloro-1-(3-pyrrolidin-1-yl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 170442480
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
1-(2-amino-2,3-dihydroindol-1-yl)-2-(dimethylamino)ethanone
CID 141018031
2-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 41066115
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
[(1R,2R)-2-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]-3-methylidenecyclopropyl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 25358035

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane?
The IUPAC name of 2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane (CID 90976453) is 2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane.
What is the SMILES notation for 2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane?
The canonical SMILES for 2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane is C/C=C/[C@@H]1Cc2ccccc2N1C(=O)CCl.CC.
What is the InChIKey of 2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane?
The InChIKey is RJBYCQDTMPWYLX-MKRQTHEESA-N. The full InChI is InChI=1S/C13H14ClNO.C2H6/c1-2-5-11-8-10-6-3-4-7-12(10)15(11)13(16)9-14;1-2/h2-7,11H,8-9H2,1H3;1-2H3/b5-2+;/t11-;/m1./s1.
What are the key properties of 2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane?
2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane has a molecular weight of 265.78 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane is sourced from PubChem (CID 90976453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).