1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone

C14H15ClN2O — CID 67357282

IUPAC1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
SMILESCC(=O)N1CCCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C14H15ClN2O/c1-9(18)17-6-2-3-13-12(8-17)11-7-10(15)4-5-14(11)16-13/h4-5,7,16H,2-3,6,8H2,1H3
InChIKeyBIWLUTCHOLTPDI-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.12
Rot. Bonds

About 1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone

1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone (PubChem CID 67357282) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
PubChem CID67357282
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
SMILESCC(=O)N1CCCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C14H15ClN2O/c1-9(18)17-6-2-3-13-12(8-17)11-7-10(15)4-5-14(11)16-13/h4-5,7,16H,2-3,6,8H2,1H3
InChIKeyBIWLUTCHOLTPDI-UHFFFAOYSA-N
XLogP3.12
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.12
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

9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(2R)-oxolan-2-yl]methanone
CID 29134715
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone
CID 70786279
1-(7-chloro-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)ethanone
CID 141146228
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55931181
8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87038727
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 87036837
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 56889727
8-chloro-N-(1-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87037959
N-(4-carbamoylphenyl)-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 126810024
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
CID 70749177

Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone (CID 67357282) is 1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone is CC(=O)N1CCCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone?
The InChIKey is BIWLUTCHOLTPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-9(18)17-6-2-3-13-12(8-17)11-7-10(15)4-5-14(11)16-13/h4-5,7,16H,2-3,6,8H2,1H3.
What are the key properties of 1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone?
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone has a molecular weight of 262.74 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 67357282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).