ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene

C25H33NO — CID 90976096

IUPACethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC.CCc1c(C(C)=O)[nH]c2ccccc12.c1ccc2c(c1)CCCCC2
InChIInChI=1S/C12H13NO.C11H14.C2H6/c1-3-9-10-6-4-5-7-11(10)13-12(9)8(2)14;1-2-6-10-8-4-5-9-11(10)7-3-1;1-2/h4-7,13H,3H2,1-2H3;4-5,8-9H,1-3,6-7H2;1-2H3
InChIKeyXJPHMVDWYMABFN-UHFFFAOYSA-N
MW363.55 g/mol
LogP6.91
Rot. Bonds2

About ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene

ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 90976096) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Nameethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID90976096
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Nameethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC.CCc1c(C(C)=O)[nH]c2ccccc12.c1ccc2c(c1)CCCCC2
InChIInChI=1S/C12H13NO.C11H14.C2H6/c1-3-9-10-6-4-5-7-11(10)13-12(9)8(2)14;1-2-6-10-8-4-5-9-11(10)7-3-1;1-2/h4-7,13H,3H2,1-2H3;4-5,8-9H,1-3,6-7H2;1-2H3
InChIKeyXJPHMVDWYMABFN-UHFFFAOYSA-N
XLogP6.91
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-acetyl-1H-indol-3-yl)propanoic acid
CID 44720709
2-(2-acetyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 14447109
1-(3,7-diethyl-1H-indol-2-yl)ethanone
CID 21239672
ethyl 3-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-1H-indole-2-carboxylate
CID 90083435
3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid
CID 145301705
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
[4-(3-ethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 50950547
(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124749836
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 55713643
2-acetyl-1H-indole-3-carbonitrile
CID 10352353
1-[3-(dimethylamino)-1H-indol-2-yl]ethanone
CID 124705743
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone
CID 74245990

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 90976096) is ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene is CC.CCc1c(C(C)=O)[nH]c2ccccc12.c1ccc2c(c1)CCCCC2.
What is the InChIKey of ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is XJPHMVDWYMABFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO.C11H14.C2H6/c1-3-9-10-6-4-5-7-11(10)13-12(9)8(2)14;1-2-6-10-8-4-5-9-11(10)7-3-1;1-2/h4-7,13H,3H2,1-2H3;4-5,8-9H,1-3,6-7H2;1-2H3.
What are the key properties of ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene?
ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 363.55 g/mol, XLogP of 6.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 90976096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).