9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

C12H12Cl2N2 — CID 21132048

IUPAC9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESClc1ccc2[nH]c3c(c2c1Cl)CCNCC3
InChIInChI=1S/C12H12Cl2N2/c13-8-1-2-10-11(12(8)14)7-3-5-15-6-4-9(7)16-10/h1-2,15-16H,3-6H2
InChIKeySSEIIPMVRZOKMW-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.16
Rot. Bonds

About 9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 21132048) has the molecular formula C12H12Cl2N2 and a molecular weight of 255.15 g/mol. Its IUPAC name is 9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID21132048
Molecular FormulaC12H12Cl2N2
Molecular Weight255.15 g/mol
Exact Mass254.04
IUPAC Name9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESClc1ccc2[nH]c3c(c2c1Cl)CCNCC3
InChIInChI=1S/C12H12Cl2N2/c13-8-1-2-10-11(12(8)14)7-3-5-15-6-4-9(7)16-10/h1-2,15-16H,3-6H2
InChIKeySSEIIPMVRZOKMW-UHFFFAOYSA-N
XLogP3.16
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5-Chlorotryptamine
CID 77379
ST-1936
CID 9921064
5-chloro-2-methyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole
CID 10131112
1H,2H,3H,4H,5H,6H-azepino(4,5-b)indole
CID 27557
6-Chloro-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride
CID 19807233
4,6-Dichloro-2-methyl-3-aminoethylindole
CID 1381961
8-Chloro-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 904970
8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido(4,3-b)indole
CID 19615
5-Chloro-1H-indole-3-ethylamine monohydrochloride
CID 2827494
5-Chloro-2-methyl-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15619875
(5-Chloro-1H-indol-2-yl)methanamine
CID 4689978
1H-Indole, 5-chloro-2-methyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-, hydrochloride (1:1)
CID 56972198

Frequently Asked Questions

What is the IUPAC name of 9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 21132048) is 9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is Clc1ccc2[nH]c3c(c2c1Cl)CCNCC3.
What is the InChIKey of 9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is SSEIIPMVRZOKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2/c13-8-1-2-10-11(12(8)14)7-3-5-15-6-4-9(7)16-10/h1-2,15-16H,3-6H2.
What are the key properties of 9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 255.15 g/mol, XLogP of 3.16, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dichloro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 21132048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).