(3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole

C20H23NO — CID 10062998

IUPAC(3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
SMILESCOc1cccc2c1C[C@H]1CCN(Cc3ccccc3)[C@H]1C2
InChIInChI=1S/C20H23NO/c1-22-20-9-5-8-16-13-19-17(12-18(16)20)10-11-21(19)14-15-6-3-2-4-7-15/h2-9,17,19H,10-14H2,1H3/t17-,19+/m1/s1
InChIKeySRCYZESDHGJOSG-MJGOQNOKSA-N
MW293.41 g/mol
LogP3.68
Rot. Bonds3

About (3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole

(3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole (PubChem CID 10062998) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole.

Molecular Properties

Compound Name(3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
PubChem CID10062998
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
SMILESCOc1cccc2c1C[C@H]1CCN(Cc3ccccc3)[C@H]1C2
InChIInChI=1S/C20H23NO/c1-22-20-9-5-8-16-13-19-17(12-18(16)20)10-11-21(19)14-15-6-3-2-4-7-15/h2-9,17,19H,10-14H2,1H3/t17-,19+/m1/s1
InChIKeySRCYZESDHGJOSG-MJGOQNOKSA-N
XLogP3.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole with MolForge

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Related Compounds

(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385
(2R)-1-benzyl-2-(2,6-dimethoxyphenyl)pyrrolidine
CID 124500714
(4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride
CID 67768848
(4aR,10aR)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride
CID 67768846
(4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine
CID 14975313
(3aS,9aR)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10105311
(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10036887
4-benzyl-1-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidine
CID 11440556
(3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole
CID 11030912
methyl (2S,4R)-1-benzyl-2-cyclopropylpiperidine-4-carboxylate
CID 176650201
(2R)-N-benzyl-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 22866782
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
The IUPAC name of (3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole (CID 10062998) is (3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole.
What is the SMILES notation for (3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
The canonical SMILES for (3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole is COc1cccc2c1C[C@H]1CCN(Cc3ccccc3)[C@H]1C2.
What is the InChIKey of (3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
The InChIKey is SRCYZESDHGJOSG-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H23NO/c1-22-20-9-5-8-16-13-19-17(12-18(16)20)10-11-21(19)14-15-6-3-2-4-7-15/h2-9,17,19H,10-14H2,1H3/t17-,19+/m1/s1.
What are the key properties of (3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole?
(3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole has a molecular weight of 293.41 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole is sourced from PubChem (CID 10062998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).