9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

C17H17N3 — CID 21129383

IUPAC9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESc1cc(-c2ccc3[nH]c4c(c3c2)CCNCC4)ccn1
InChIInChI=1S/C17H17N3/c1-2-16-15(11-13(1)12-3-7-18-8-4-12)14-5-9-19-10-6-17(14)20-16/h1-4,7-8,11,19-20H,5-6,9-10H2
InChIKeyUPEPNFPEYFVLHM-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.92
Rot. Bonds1

About 9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 21129383) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID21129383
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESc1cc(-c2ccc3[nH]c4c(c3c2)CCNCC4)ccn1
InChIInChI=1S/C17H17N3/c1-2-16-15(11-13(1)12-3-7-18-8-4-12)14-5-9-19-10-6-17(14)20-16/h1-4,7-8,11,19-20H,5-6,9-10H2
InChIKeyUPEPNFPEYFVLHM-UHFFFAOYSA-N
XLogP2.92
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 23528976
ethane;8-methyl-2,3,4,5,6,11-hexahydro-1H-azocino[4,5-b]indole
CID 142960260
8-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 22396704
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid
CID 83886993
6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 19807228
8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 46735922
7-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 58416433
2,3,4,5,6,11-hexahydro-1H-azocino[4,5-b]indole
CID 15192091
1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one
CID 58093343
6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 59436669
10-(3-fluorophenyl)-2,3,4,5,6,7-hexahydro-1H-azocino[4,3-b]indole
CID 143634223
3-diazenyl-5-pyridin-4-yl-1H-indol-2-ol
CID 135689349

Frequently Asked Questions

What is the IUPAC name of 9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 21129383) is 9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is c1cc(-c2ccc3[nH]c4c(c3c2)CCNCC4)ccn1.
What is the InChIKey of 9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is UPEPNFPEYFVLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-2-16-15(11-13(1)12-3-7-18-8-4-12)14-5-9-19-10-6-17(14)20-16/h1-4,7-8,11,19-20H,5-6,9-10H2.
What are the key properties of 9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 263.34 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pyridin-4-yl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 21129383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).