2,4,9a,9b-tetrahydro-1H-benzo[e]indole

C12H13N — CID 54265109

IUPAC2,4,9a,9b-tetrahydro-1H-benzo[e]indole
SMILESC1=CC2=CCC3=NCCC3C2C=C1
InChIInChI=1S/C12H13N/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-5,10-11H,6-8H2
InChIKeyRGFCAOLHQGCKBQ-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.52
Rot. Bonds

About 2,4,9a,9b-tetrahydro-1H-benzo[e]indole

2,4,9a,9b-tetrahydro-1H-benzo[e]indole (PubChem CID 54265109) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 2,4,9a,9b-tetrahydro-1H-benzo[e]indole.

Molecular Properties

Compound Name2,4,9a,9b-tetrahydro-1H-benzo[e]indole
PubChem CID54265109
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name2,4,9a,9b-tetrahydro-1H-benzo[e]indole
SMILESC1=CC2=CCC3=NCCC3C2C=C1
InChIInChI=1S/C12H13N/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-5,10-11H,6-8H2
InChIKeyRGFCAOLHQGCKBQ-UHFFFAOYSA-N
XLogP2.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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16-Azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,7,9(16),10,13-hexaene
CID 90903463
3a,7,8,8a,9,9a-hexahydro-3H-cyclopenta[b]quinoline
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Cyclohexyl 2h benzimidazole
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(3aR,9aS,9bS)-6,9a-dimethyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline
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3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine
CID 164669517
(3aS,9aR,9bR)-6,9a-dimethyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinoline
CID 10965517
2,3,4,4a-Tetrahydroquinoline
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3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole
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3,3a,4,5-tetrahydro-2H-indole
CID 53636670

Frequently Asked Questions

What is the IUPAC name of 2,4,9a,9b-tetrahydro-1H-benzo[e]indole?
The IUPAC name of 2,4,9a,9b-tetrahydro-1H-benzo[e]indole (CID 54265109) is 2,4,9a,9b-tetrahydro-1H-benzo[e]indole.
What is the SMILES notation for 2,4,9a,9b-tetrahydro-1H-benzo[e]indole?
The canonical SMILES for 2,4,9a,9b-tetrahydro-1H-benzo[e]indole is C1=CC2=CCC3=NCCC3C2C=C1.
What is the InChIKey of 2,4,9a,9b-tetrahydro-1H-benzo[e]indole?
The InChIKey is RGFCAOLHQGCKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-5,10-11H,6-8H2.
What are the key properties of 2,4,9a,9b-tetrahydro-1H-benzo[e]indole?
2,4,9a,9b-tetrahydro-1H-benzo[e]indole has a molecular weight of 171.24 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,9a,9b-tetrahydro-1H-benzo[e]indole is sourced from PubChem (CID 54265109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).