3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole

C17H21NO — CID 102483395

IUPAC3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole
SMILESCn1cc(C2C[C@H]3CCCC[C@@H]3O2)c2ccccc21
InChIInChI=1S/C17H21NO/c1-18-11-14(13-7-3-4-8-15(13)18)17-10-12-6-2-5-9-16(12)19-17/h3-4,7-8,11-12,16-17H,2,5-6,9-10H2,1H3/t12-,16+,17?/m1/s1
InChIKeyWOWFHIKHQUPOFG-KOEKDOOYSA-N
MW255.36 g/mol
LogP4.20
Rot. Bonds1

About 3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole

3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole (PubChem CID 102483395) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole.

Molecular Properties

Compound Name3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole
PubChem CID102483395
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole
SMILESCn1cc(C2C[C@H]3CCCC[C@@H]3O2)c2ccccc21
InChIInChI=1S/C17H21NO/c1-18-11-14(13-7-3-4-8-15(13)18)17-10-12-6-2-5-9-16(12)19-17/h3-4,7-8,11-12,16-17H,2,5-6,9-10H2,1H3/t12-,16+,17?/m1/s1
InChIKeyWOWFHIKHQUPOFG-KOEKDOOYSA-N
XLogP4.20
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole with MolForge

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Related Compounds

trans-(1R,2R)-2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289453
2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289450
3-(1-methylindol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837230
(3R)-3-(1-methylindol-3-yl)-2,3-dihydroisoindol-1-one
CID 53348652
cyclopentyl-(1-methylindol-3-yl)methanamine
CID 67858246
5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one
CID 71739897
1-[6-(1-methylindol-3-yl)cyclohexen-1-yl]ethanone
CID 101416766
1-(2-hydroxyethyl)-4-(1-methylindol-3-yl)imidazolidin-2-one
CID 116979364
3-(9-borabicyclo[3.3.1]nonan-9-yl)-1-methylindole
CID 135041127
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone
CID 9225632
N-(2-methoxyethyl)-3-(1-methylindol-3-yl)cyclohexan-1-amine
CID 84612114
1-ethyl-4-(1-methylindol-3-yl)imidazolidin-2-one
CID 116981002

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole?
The IUPAC name of 3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole (CID 102483395) is 3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole.
What is the SMILES notation for 3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole?
The canonical SMILES for 3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole is Cn1cc(C2C[C@H]3CCCC[C@@H]3O2)c2ccccc21.
What is the InChIKey of 3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole?
The InChIKey is WOWFHIKHQUPOFG-KOEKDOOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-18-11-14(13-7-3-4-8-15(13)18)17-10-12-6-2-5-9-16(12)19-17/h3-4,7-8,11-12,16-17H,2,5-6,9-10H2,1H3/t12-,16+,17?/m1/s1.
What are the key properties of 3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole?
3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole has a molecular weight of 255.36 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1-methylindole is sourced from PubChem (CID 102483395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).