(3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole

C15H17NO2 — CID 10466953

IUPAC(3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole
SMILESc1cc2c(cc1[C@H]1CCC[C@@H]3CCN=C31)OCO2
InChIInChI=1S/C15H17NO2/c1-2-10-6-7-16-15(10)12(3-1)11-4-5-13-14(8-11)18-9-17-13/h4-5,8,10,12H,1-3,6-7,9H2/t10-,12-/m1/s1
InChIKeyRYBUWDNMHKKQLX-ZYHUDNBSSA-N
MW243.31 g/mol
LogP3.14
Rot. Bonds1

About (3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole

(3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole (PubChem CID 10466953) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole
PubChem CID10466953
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole
SMILESc1cc2c(cc1[C@H]1CCC[C@@H]3CCN=C31)OCO2
InChIInChI=1S/C15H17NO2/c1-2-10-6-7-16-15(10)12(3-1)11-4-5-13-14(8-11)18-9-17-13/h4-5,8,10,12H,1-3,6-7,9H2/t10-,12-/m1/s1
InChIKeyRYBUWDNMHKKQLX-ZYHUDNBSSA-N
XLogP3.14
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
cis-(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-(2-nitroethyl)cyclohexan-1-one
CID 11415080
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 124758819
(1S,2S,4S,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 100824865
(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 7077442
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(1R,3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 69206313
4-amino-5-(1,3-benzodioxol-5-yl)-1,5-dihydroimidazol-2-one
CID 79962095
5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole
CID 129392555

Frequently Asked Questions

What is the IUPAC name of (3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The IUPAC name of (3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole (CID 10466953) is (3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole.
What is the SMILES notation for (3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The canonical SMILES for (3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole is c1cc2c(cc1[C@H]1CCC[C@@H]3CCN=C31)OCO2.
What is the InChIKey of (3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The InChIKey is RYBUWDNMHKKQLX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H17NO2/c1-2-10-6-7-16-15(10)12(3-1)11-4-5-13-14(8-11)18-9-17-13/h4-5,8,10,12H,1-3,6-7,9H2/t10-,12-/m1/s1.
What are the key properties of (3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole?
(3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole has a molecular weight of 243.31 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R)-7-(1,3-benzodioxol-5-yl)-3,3a,4,5,6,7-hexahydro-2H-indole is sourced from PubChem (CID 10466953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).