2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole

C12H21N — CID 112714659

IUPAC2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole
SMILESC1CCC2C(C1)CCC1NCCC12
InChIInChI=1S/C12H21N/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h9-13H,1-8H2
InChIKeyRPBSWZFFGLEUKN-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.56
Rot. Bonds

About 2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole

2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole (PubChem CID 112714659) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole.

Molecular Properties

Compound Name2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole
PubChem CID112714659
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole
SMILESC1CCC2C(C1)CCC1NCCC12
InChIInChI=1S/C12H21N/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h9-13H,1-8H2
InChIKeyRPBSWZFFGLEUKN-UHFFFAOYSA-N
XLogP2.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole with MolForge

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Related Compounds

1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
1,2,3,4,4a,5,5a,6,7,8,8a,8b-dodecahydropentaleno[2,1-b]pyridine
CID 112714334
(2-cyclopropylcyclobutyl)cyclopentane
CID 54374966
5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996
12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosane
CID 147420295
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 524017
(4S,4aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-ol
CID 22820323
2-cyclopentylpyrrolidine
CID 4031549
(5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine
CID 92720077
2-(4-cyclohexylcyclohexyl)piperidine
CID 83404287
3,4-di(cyclooctyl)piperidine
CID 54064226

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole?
The IUPAC name of 2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole (CID 112714659) is 2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole.
What is the SMILES notation for 2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole?
The canonical SMILES for 2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole is C1CCC2C(C1)CCC1NCCC12.
What is the InChIKey of 2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole?
The InChIKey is RPBSWZFFGLEUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h9-13H,1-8H2.
What are the key properties of 2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole?
2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole has a molecular weight of 179.31 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]indole is sourced from PubChem (CID 112714659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).