(3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole

C22H27N — CID 18717968

IUPAC(3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESc1ccc(CC2CC[C@@H]3[C@@H](CCN3Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H27N/c1-3-7-18(8-4-1)15-20-11-12-22-21(16-20)13-14-23(22)17-19-9-5-2-6-10-19/h1-10,20-22H,11-17H2/t20?,21-,22+/m0/s1
InChIKeyMZYBUBSQTXTTNM-JTGIGXABSA-N
MW305.47 g/mol
LogP4.92
Rot. Bonds4

About (3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole

(3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 18717968) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is (3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name(3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID18717968
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name(3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESc1ccc(CC2CC[C@@H]3[C@@H](CCN3Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H27N/c1-3-7-18(8-4-1)15-20-11-12-22-21(16-20)13-14-23(22)17-19-9-5-2-6-10-19/h1-10,20-22H,11-17H2/t20?,21-,22+/m0/s1
InChIKeyMZYBUBSQTXTTNM-JTGIGXABSA-N
XLogP4.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

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Related Compounds

(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085
[(2S,4R)-1-benzyl-2-cyclopropylpiperidin-4-yl]methanol
CID 176706114
1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid
CID 82380236
2-benzyl-2-azabicyclo[2.1.1]hexan-5-amine
CID 130023473
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde
CID 54289810
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptan-7-amine
CID 67234366
1-benzyl-2-piperidin-3-ylpiperidine
CID 82380311
3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile
CID 84679202
(3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 155905023
(3aR,6S,6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-amine
CID 162367950

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of (3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 18717968) is (3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for (3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for (3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole is c1ccc(CC2CC[C@@H]3[C@@H](CCN3Cc3ccccc3)C2)cc1.
What is the InChIKey of (3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is MZYBUBSQTXTTNM-JTGIGXABSA-N. The full InChI is InChI=1S/C22H27N/c1-3-7-18(8-4-1)15-20-11-12-22-21(16-20)13-14-23(22)17-19-9-5-2-6-10-19/h1-10,20-22H,11-17H2/t20?,21-,22+/m0/s1.
What are the key properties of (3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole?
(3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 305.47 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 18717968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).