9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C18H16Cl2N2 — CID 22720812

IUPAC9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESClc1cccc(Cl)c1-c1ccc2c(c1)cc1n2CCNCC1
InChIInChI=1S/C18H16Cl2N2/c19-15-2-1-3-16(20)18(15)12-4-5-17-13(10-12)11-14-6-7-21-8-9-22(14)17/h1-5,10-11,21H,6-9H2
InChIKeyGMWHUQKORYEWFY-UHFFFAOYSA-N
MW331.25 g/mol
LogP4.76
Rot. Bonds1

About 9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720812) has the molecular formula C18H16Cl2N2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720812
Molecular FormulaC18H16Cl2N2
Molecular Weight331.25 g/mol
Exact Mass330.07
IUPAC Name9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESClc1cccc(Cl)c1-c1ccc2c(c1)cc1n2CCNCC1
InChIInChI=1S/C18H16Cl2N2/c19-15-2-1-3-16(20)18(15)12-4-5-17-13(10-12)11-14-6-7-21-8-9-22(14)17/h1-5,10-11,21H,6-9H2
InChIKeyGMWHUQKORYEWFY-UHFFFAOYSA-N
XLogP4.76
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,4,8,9,10,11-Octahydro-[1,4]diazepino[6,7,1-jk]carbazole
CID 6604933
4-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 3411077
3-Chloro-7,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraene
CID 9813866
3-Methyl-7,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraene
CID 9899545
(8S)-8-methyl-7,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraene
CID 9899546
(8R)-8-methyl-7,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraene
CID 9921116
7-chloro-4-(3-ethylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 9923211
4,5,6,7,9,10,11,12-Octahydro-8H-5,7a-diaza-benzo[cd]cyclohepta[a]azulene
CID 9942836
14,14-Dimethyl-7,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraene
CID 9964963
1,2,3,4,8,9,10,11,12,13-Decahydrocycloocta[b][1,4]diazepino[6,7,1-hi]indole
CID 10037962
11-Chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 20726100
11-Methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 20726102

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720812) is 9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is Clc1cccc(Cl)c1-c1ccc2c(c1)cc1n2CCNCC1.
What is the InChIKey of 9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is GMWHUQKORYEWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2/c19-15-2-1-3-16(20)18(15)12-4-5-17-13(10-12)11-14-6-7-21-8-9-22(14)17/h1-5,10-11,21H,6-9H2.
What are the key properties of 9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 331.25 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).