1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole

C11H13N3 — CID 14180506

IUPAC1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole
SMILESc1ccc2c3c([nH]c2c1)CNCCN3
InChIInChI=1S/C11H13N3/c1-2-4-9-8(3-1)11-10(14-9)7-12-5-6-13-11/h1-4,12-14H,5-7H2
InChIKeyHDKINKJXVMLXLG-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.68
Rot. Bonds

About 1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole

1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole (PubChem CID 14180506) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole.

Molecular Properties

Compound Name1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole
PubChem CID14180506
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole
SMILESc1ccc2c3c([nH]c2c1)CNCCN3
InChIInChI=1S/C11H13N3/c1-2-4-9-8(3-1)11-10(14-9)7-12-5-6-13-11/h1-4,12-14H,5-7H2
InChIKeyHDKINKJXVMLXLG-UHFFFAOYSA-N
XLogP1.68
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 158166358
2,5,8,11,20,23,26,29-octazaheptacyclo[28.6.6.612,19.013,18.031,36.037,42.043,48]octatetraconta-1(36),12(48),13,15,17,19(43),30,32,34,37,39,41,44,46-tetradecaene
CID 102322081
1,2,3,4-tetrahydrophenanthro[9,10-b]pyrazine
CID 123218507
2,3,4,5,6,11-hexahydro-1H-azocino[4,5-b]indole
CID 15192091
10,11-dihydro-5H-indolo[3,2-b]quinoline
CID 134852787
9H-carbazole
CID 66668984
9H-carbazole;copper
CID 159878189
bis(9H-carbazole);platinum(2+)
CID 175826437
5,9-diazapentacyclo[10.8.0.03,10.04,8.013,18]icosa-1,3(10),4(8),11,13,15,17,19-octaene
CID 54134698
(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15573652
7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
CID 58471811
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6931422

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole?
The IUPAC name of 1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole (CID 14180506) is 1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole.
What is the SMILES notation for 1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole?
The canonical SMILES for 1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole is c1ccc2c3c([nH]c2c1)CNCCN3.
What is the InChIKey of 1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole?
The InChIKey is HDKINKJXVMLXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-2-4-9-8(3-1)11-10(14-9)7-12-5-6-13-11/h1-4,12-14H,5-7H2.
What are the key properties of 1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole?
1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole has a molecular weight of 187.25 g/mol, XLogP of 1.68, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexahydro-[1,4]diazepino[6,5-b]indole is sourced from PubChem (CID 14180506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).