ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C15H24N2 — CID 158166358

IUPACethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC.CC.c1ccc2c3c([nH]c2c1)CNCC3
InChIInChI=1S/C11H12N2.2C2H6/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;2*1-2/h1-4,12-13H,5-7H2;2*1-2H3
InChIKeyFWWSFJTUWAAXGY-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.87
Rot. Bonds

About ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 158166358) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Nameethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID158166358
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Nameethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC.CC.c1ccc2c3c([nH]c2c1)CNCC3
InChIInChI=1S/C11H12N2.2C2H6/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;2*1-2/h1-4,12-13H,5-7H2;2*1-2H3
InChIKeyFWWSFJTUWAAXGY-UHFFFAOYSA-N
XLogP3.87
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

anisole;ethyl formate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 142183147
2,3,4,5,6,11-hexahydro-1H-azocino[4,5-b]indole
CID 15192091
6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 19807228
6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 59436669
1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole
CID 14180506
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid
CID 83886993
molecular hydrogen;1,2,3,4-tetrahydrocyclopenta[b]indole
CID 162302713
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide
CID 2752150
8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 10467319
3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
CID 84739726
1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid
CID 19868835

Frequently Asked Questions

What is the IUPAC name of ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 158166358) is ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CC.CC.c1ccc2c3c([nH]c2c1)CNCC3.
What is the InChIKey of ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is FWWSFJTUWAAXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.2C2H6/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;2*1-2/h1-4,12-13H,5-7H2;2*1-2H3.
What are the key properties of ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 232.37 g/mol, XLogP of 3.87, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158166358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).