2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole

C12H15N — CID 141055518

IUPAC2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole
SMILESC1=CCC2CC3CCNC3=CC2=C1
InChIInChI=1S/C12H15N/c1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1/h1-2,4,8-9,11,13H,3,5-7H2
InChIKeyRDTAECISOQIHPP-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.39
Rot. Bonds

About 2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole

2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole (PubChem CID 141055518) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole.

Molecular Properties

Compound Name2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole
PubChem CID141055518
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole
SMILESC1=CCC2CC3CCNC3=CC2=C1
InChIInChI=1S/C12H15N/c1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1/h1-2,4,8-9,11,13H,3,5-7H2
InChIKeyRDTAECISOQIHPP-UHFFFAOYSA-N
XLogP2.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2H-Benz(e)isoindoline, 3a,4,5,9b-tetrahydro-, hydrochloride, (Z)-
CID 108267
Tetrahydroindole
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2,3,3a,4,5,6-hexahydro-1H-indole
CID 20231123
4b,8a,9,9a-tetrahydro-4aH-carbazole
CID 20247922
Hexahydroquinoline
CID 23352063
2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole
CID 54098426
Hexahydroindeno-pyridine
CID 67018612
Hexahydro-indenopyrrole
CID 67722793
Hexahydrocyclopentaindole
CID 68427717
Hexahydrocyclopenta[f]indole
CID 70115040
Tetrahydroindenoindole
CID 87216495
Tetrahydrobenzindole
CID 87369041

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole?
The IUPAC name of 2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole (CID 141055518) is 2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole.
What is the SMILES notation for 2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole?
The canonical SMILES for 2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole is C1=CCC2CC3CCNC3=CC2=C1.
What is the InChIKey of 2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole?
The InChIKey is RDTAECISOQIHPP-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/h1-2,4,8-9,11,13H,3,5-7H2.
What are the key properties of 2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole?
2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole has a molecular weight of 173.26 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,4a,5-hexahydro-1H-benzo[f]indole is sourced from PubChem (CID 141055518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).