(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole

C19H21N — CID 54235385

IUPAC(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
SMILESc1ccc(CN2CC[C@H]3Cc4ccccc4C[C@H]32)cc1
InChIInChI=1S/C19H21N/c1-2-6-15(7-3-1)14-20-11-10-18-12-16-8-4-5-9-17(16)13-19(18)20/h1-9,18-19H,10-14H2/t18-,19+/m0/s1
InChIKeyQMEXOSWCCOVWRA-RBUKOAKNSA-N
MW263.38 g/mol
LogP3.68
Rot. Bonds2

About (3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole

(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole (PubChem CID 54235385) has the molecular formula C19H21N and a molecular weight of 263.38 g/mol. Its IUPAC name is (3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole.

Molecular Properties

Compound Name(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
PubChem CID54235385
Molecular FormulaC19H21N
Molecular Weight263.38 g/mol
Exact Mass263.17
IUPAC Name(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
SMILESc1ccc(CN2CC[C@H]3Cc4ccccc4C[C@H]32)cc1
InChIInChI=1S/C19H21N/c1-2-6-15(7-3-1)14-20-11-10-18-12-16-8-4-5-9-17(16)13-19(18)20/h1-9,18-19H,10-14H2/t18-,19+/m0/s1
InChIKeyQMEXOSWCCOVWRA-RBUKOAKNSA-N
XLogP3.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 10062998
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085
1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid
CID 162327330
(3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 18717968
(1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one
CID 134834962
1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid
CID 82380236
1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one
CID 83488594
[(2S,4R)-1-benzyl-2-cyclopropylpiperidin-4-yl]methanol
CID 176706114
(3aR,6S,6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-amine
CID 162367950
(3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 155905023
(4aS,7aR)-1,4-dibenzyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine
CID 156507348
(3aR,7aR)-1-benzyl-4-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460695

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
The IUPAC name of (3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole (CID 54235385) is (3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole.
What is the SMILES notation for (3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
The canonical SMILES for (3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole is c1ccc(CN2CC[C@H]3Cc4ccccc4C[C@H]32)cc1.
What is the InChIKey of (3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
The InChIKey is QMEXOSWCCOVWRA-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H21N/c1-2-6-15(7-3-1)14-20-11-10-18-12-16-8-4-5-9-17(16)13-19(18)20/h1-9,18-19H,10-14H2/t18-,19+/m0/s1.
What are the key properties of (3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole has a molecular weight of 263.38 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole is sourced from PubChem (CID 54235385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).