2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen

C13H18N2 — CID 143420706

IUPAC2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen
SMILESCN1CCCc2c([nH]c3ccccc23)C1.[H][H]
InChIInChI=1S/C13H16N2.H2/c1-15-8-4-6-11-10-5-2-3-7-12(10)14-13(11)9-15;/h2-3,5,7,14H,4,6,8-9H2,1H3;1H
InChIKeyQIVVUNCPBQHCMS-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.79
Rot. Bonds

About 2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen

2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen (PubChem CID 143420706) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen.

Molecular Properties

Compound Name2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen
PubChem CID143420706
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen
SMILESCN1CCCc2c([nH]c3ccccc23)C1.[H][H]
InChIInChI=1S/C13H16N2.H2/c1-15-8-4-6-11-10-5-2-3-7-12(10)14-13(11)9-15;/h2-3,5,7,14H,4,6,8-9H2,1H3;1H
InChIKeyQIVVUNCPBQHCMS-UHFFFAOYSA-N
XLogP2.79
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

molecular hydrogen;1,2,3,4-tetrahydrocyclopenta[b]indole
CID 162302713
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
11-methyl-11,15-diazatetracyclo[12.7.0.03,8.016,21]henicosa-1(14),3,5,7,16,18,20-heptaene
CID 45379370
N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine
CID 14105650
ethane;1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylphosphane
CID 91258224
N-phenyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
CID 23113540
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
2,3,4,5,6,11-hexahydro-1H-azocino[4,5-b]indole
CID 15192091
1-methyl-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylmethyl)piperidin-3-ol
CID 56729983
2-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538
N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
CID 23113593

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen?
The IUPAC name of 2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen (CID 143420706) is 2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen.
What is the SMILES notation for 2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen?
The canonical SMILES for 2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen is CN1CCCc2c([nH]c3ccccc23)C1.[H][H].
What is the InChIKey of 2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen?
The InChIKey is QIVVUNCPBQHCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.H2/c1-15-8-4-6-11-10-5-2-3-7-12(10)14-13(11)9-15;/h2-3,5,7,14H,4,6,8-9H2,1H3;1H.
What are the key properties of 2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen?
2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen has a molecular weight of 202.30 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen is sourced from PubChem (CID 143420706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).