3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole

C12H15N — CID 54099942

IUPAC3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole
SMILESC1=CC2CC3=NCCC3CC2C=C1
InChIInChI=1S/C12H15N/c1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1/h1-4,9-11H,5-8H2
InChIKeyMZVUNAGQELTURH-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.60
Rot. Bonds

About 3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole

3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole (PubChem CID 54099942) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole.

Molecular Properties

Compound Name3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole
PubChem CID54099942
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole
SMILESC1=CC2CC3=NCCC3CC2C=C1
InChIInChI=1S/C12H15N/c1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1/h1-4,9-11H,5-8H2
InChIKeyMZVUNAGQELTURH-UHFFFAOYSA-N
XLogP2.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 54082294
3a,7,8,8a,9,9a-hexahydro-3H-cyclopenta[b]quinoline
CID 123552988
1,2,3,5,6,6a,10a,10b-Octahydrobenzo[f]quinoline
CID 53959657
(4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline
CID 54082293
10-Azatricyclo[7.3.1.02,7]trideca-3,5,9-triene
CID 54134840
2,4,9a,9b-tetrahydro-1H-benzo[e]indole
CID 54265109
2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole
CID 57068399
2,2a,8,9-Tetrahydrobenzo[cd]indole
CID 57214759
1,2,4,5,6,8b-Hexahydrocyclopenta[e]indole
CID 57292590
(9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine
CID 70587683
3a,5,8,8a,9,9a-hexahydro-1H-cyclopenta[b]quinoline
CID 91082735
3,4,6,6a,10a,10b-Hexahydrophenanthridine
CID 91089479

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole?
The IUPAC name of 3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole (CID 54099942) is 3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole.
What is the SMILES notation for 3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole?
The canonical SMILES for 3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole is C1=CC2CC3=NCCC3CC2C=C1.
What is the InChIKey of 3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole?
The InChIKey is MZVUNAGQELTURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1/h1-4,9-11H,5-8H2.
What are the key properties of 3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole?
3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole has a molecular weight of 173.26 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole is sourced from PubChem (CID 54099942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).