ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole

C14H21N — CID 90799383

IUPACethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole
SMILESC/C=C/[C@@H]1Cc2ccccc2N1C.CC
InChIInChI=1S/C12H15N.C2H6/c1-3-6-11-9-10-7-4-5-8-12(10)13(11)2;1-2/h3-8,11H,9H2,1-2H3;1-2H3/b6-3+;/t11-;/m1./s1
InChIKeyHMLYJRJMYYCOMW-LUDCHAHFSA-N
MW203.33 g/mol
LogP3.65
Rot. Bonds1

About ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole

ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole (PubChem CID 90799383) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole.

Molecular Properties

Compound Nameethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole
PubChem CID90799383
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Nameethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole
SMILESC/C=C/[C@@H]1Cc2ccccc2N1C.CC
InChIInChI=1S/C12H15N.C2H6/c1-3-6-11-9-10-7-4-5-8-12(10)13(11)2;1-2/h3-8,11H,9H2,1-2H3;1-2H3/b6-3+;/t11-;/m1./s1
InChIKeyHMLYJRJMYYCOMW-LUDCHAHFSA-N
XLogP3.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[(2S)-2-[(E)-prop-1-enyl]-2,3-dihydroindol-1-yl]ethanone;ethane
CID 90976453
1-methyl-2,3-dihydroindol-2-ol
CID 70661566
2-iodo-1-methyl-2,3-dihydroindole
CID 143057864
ethane;1-(1-methyl-2,3-dihydroindol-2-yl)ethanone
CID 145087569
(2R)-1-propyl-2,3-dihydroindole-2-carbaldehyde
CID 99982020
1-propyl-2,3-dihydroindole-2-carbaldehyde
CID 102567896
1-(2-bromoethyl)-2,3-dihydroindole-2-carbaldehyde
CID 86273196
(2S)-2-(methoxymethyl)-1-methyl-2,3-dihydroindole
CID 58765416
2-methyl-1-[(2S)-1-methyl-2,3-dihydroindol-2-yl]propan-1-one
CID 71215026
2-(1-methyl-2,3-dihydroindol-2-yl)propanoic acid
CID 83860831
CID 174545323
CID 174545323
(3S)-1,3-dimethyl-3,4-dihydro-2H-quinoline
CID 40526138

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole?
The IUPAC name of ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole (CID 90799383) is ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole.
What is the SMILES notation for ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole?
The canonical SMILES for ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole is C/C=C/[C@@H]1Cc2ccccc2N1C.CC.
What is the InChIKey of ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole?
The InChIKey is HMLYJRJMYYCOMW-LUDCHAHFSA-N. The full InChI is InChI=1S/C12H15N.C2H6/c1-3-6-11-9-10-7-4-5-8-12(10)13(11)2;1-2/h3-8,11H,9H2,1-2H3;1-2H3/b6-3+;/t11-;/m1./s1.
What are the key properties of ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole?
ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole has a molecular weight of 203.33 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-1-methyl-2-[(E)-prop-1-enyl]-2,3-dihydroindole is sourced from PubChem (CID 90799383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).