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

C12H15N — CID 86755477

IUPAC(3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
SMILESc1ccc2c(c1)C[C@H]1CCN[C@H]1C2
InChIInChI=1S/C12H15N/c1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1/h1-4,11-13H,5-8H2/t11-,12+/m1/s1
InChIKeyREVUJGBPDQRBRB-NEPJUHHUSA-N
MW173.26 g/mol
LogP1.76
Rot. Bonds

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

(3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole (PubChem CID 86755477) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole.

Molecular Properties

Compound Name(3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
PubChem CID86755477
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
SMILESc1ccc2c(c1)C[C@H]1CCN[C@H]1C2
InChIInChI=1S/C12H15N/c1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1/h1-4,11-13H,5-8H2/t11-,12+/m1/s1
InChIKeyREVUJGBPDQRBRB-NEPJUHHUSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(7R)-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),9,12,14-tetraene
CID 54508864
(3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
CID 54561720
(4aS,10aS)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-7-ol
CID 54031293
(4aR,10aS)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-9-ol
CID 14879705
(3aS,6aR)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[b]pyrrole
CID 141370251
(5S)-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidin-2-one
CID 125488951
(5R)-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidin-2-one
CID 125488949
1,4,4a,5,10,10a-hexahydrobenzo[g]quinoline
CID 155724680
1,2,3,3a,4,8b-hexahydroindeno[2,1-b]pyrrole;carbamic acid
CID 67722787
(2S)-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-2,3-dihydro-1H-indole
CID 139181598
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
3-cyclohexyl-1-(2,3-dihydro-1H-inden-2-yl)piperazine
CID 107854036

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
The IUPAC name of (3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole (CID 86755477) is (3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole.
What is the SMILES notation for (3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
The canonical SMILES for (3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole is c1ccc2c(c1)C[C@H]1CCN[C@H]1C2.
What is the InChIKey of (3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
The InChIKey is REVUJGBPDQRBRB-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H15N/c1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1/h1-4,11-13H,5-8H2/t11-,12+/m1/s1.
What are the key properties of (3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole?
(3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole has a molecular weight of 173.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole is sourced from PubChem (CID 86755477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).