(3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole

C13H17NO — CID 10262307

IUPAC(3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
SMILESCOc1cccc2c1C[C@H]1CCN[C@H]1C2
InChIInChI=1S/C13H17NO/c1-15-13-4-2-3-9-8-12-10(5-6-14-12)7-11(9)13/h2-4,10,12,14H,5-8H2,1H3/t10-,12+/m1/s1
InChIKeyOBGADVDRELNMHY-PWSUYJOCSA-N
MW203.29 g/mol
LogP1.77
Rot. Bonds1

About (3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole

(3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole (PubChem CID 10262307) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole.

Molecular Properties

Compound Name(3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
PubChem CID10262307
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
SMILESCOc1cccc2c1C[C@H]1CCN[C@H]1C2
InChIInChI=1S/C13H17NO/c1-15-13-4-2-3-9-8-12-10(5-6-14-12)7-11(9)13/h2-4,10,12,14H,5-8H2,1H3/t10-,12+/m1/s1
InChIKeyOBGADVDRELNMHY-PWSUYJOCSA-N
XLogP1.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

AJ 76
CID 122334
7-(N,N-dipropylamino)-5,6,7,8-tetrahydronaphtho(2,3-b)dihydro-2,3-furan
CID 115007
UH 232
CID 123696
2-Amino-5-methoxytetralin
CID 11469395
(1S,2R)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 6604756
1-Propyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indol-5-ol
CID 10105311
(3aR,9bS)-3-Allyl-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10105844
9-Methoxy-3-propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10332127
2-Propylamino-5-methoxytetralin
CID 10242548
5-Methoxy-2-aminotetralin,N,N-dipropyl
CID 12280575
8-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 12741417
6-Methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline
CID 13851585

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
The IUPAC name of (3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole (CID 10262307) is (3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole.
What is the SMILES notation for (3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
The canonical SMILES for (3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole is COc1cccc2c1C[C@H]1CCN[C@H]1C2.
What is the InChIKey of (3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
The InChIKey is OBGADVDRELNMHY-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H17NO/c1-15-13-4-2-3-9-8-12-10(5-6-14-12)7-11(9)13/h2-4,10,12,14H,5-8H2,1H3/t10-,12+/m1/s1.
What are the key properties of (3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
(3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole has a molecular weight of 203.29 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole is sourced from PubChem (CID 10262307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).