3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

C16H22N2 — CID 177206921

IUPAC3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCCCC1Cc2[nH]c3ccccc3c2CCN1C
InChIInChI=1S/C16H22N2/c1-3-6-12-11-16-14(9-10-18(12)2)13-7-4-5-8-15(13)17-16/h4-5,7-8,12,17H,3,6,9-11H2,1-2H3
InChIKeyGOIOTEMHIHATCW-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.37
Rot. Bonds2

About 3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 177206921) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID177206921
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCCCC1Cc2[nH]c3ccccc3c2CCN1C
InChIInChI=1S/C16H22N2/c1-3-6-12-11-16-14(9-10-18(12)2)13-7-4-5-8-15(13)17-16/h4-5,7-8,12,17H,3,6,9-11H2,1-2H3
InChIKeyGOIOTEMHIHATCW-UHFFFAOYSA-N
XLogP3.37
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.37
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

3-propyl-2,3,4,9-tetrahydro-1H-carbazole
CID 65335334
2-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 89161688
(3S)-7,17-diazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 168939672
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
16-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene
CID 163002483
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
3-methyl-5-phenyl-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole
CID 11695189
3,4,8-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 170405728
2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen
CID 143420706
2-benzyl-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 101495867

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (CID 177206921) is 3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is CCCC1Cc2[nH]c3ccccc3c2CCN1C.
What is the InChIKey of 3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is GOIOTEMHIHATCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-3-6-12-11-16-14(9-10-18(12)2)13-7-4-5-8-15(13)17-16/h4-5,7-8,12,17H,3,6,9-11H2,1-2H3.
What are the key properties of 3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 242.37 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 177206921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).