9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid

C13H13ClN2O2 — CID 90294086

IUPAC9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
SMILESO=C(O)N1CCCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C13H13ClN2O2/c14-8-3-4-12-9(6-8)10-7-16(13(17)18)5-1-2-11(10)15-12/h3-4,6,15H,1-2,5,7H2,(H,17,18)
InChIKeyBIWGOWZEOOKTBJ-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.25
Rot. Bonds

About 9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid

9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid (PubChem CID 90294086) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
PubChem CID90294086
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
SMILESO=C(O)N1CCCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C13H13ClN2O2/c14-8-3-4-12-9(6-8)10-7-16(13(17)18)5-1-2-11(10)15-12/h3-4,6,15H,1-2,5,7H2,(H,17,18)
InChIKeyBIWGOWZEOOKTBJ-UHFFFAOYSA-N
XLogP3.25
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
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
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
CID 70749177
N-(4-carbamoylphenyl)-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 126810024
(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-N-(1-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87037959
(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
(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 166299369

Frequently Asked Questions

What is the IUPAC name of 9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid?
The IUPAC name of 9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid (CID 90294086) is 9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid.
What is the SMILES notation for 9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid?
The canonical SMILES for 9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid is O=C(O)N1CCCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid?
The InChIKey is BIWGOWZEOOKTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-8-3-4-12-9(6-8)10-7-16(13(17)18)5-1-2-11(10)15-12/h3-4,6,15H,1-2,5,7H2,(H,17,18).
What are the key properties of 9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid?
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid has a molecular weight of 264.71 g/mol, XLogP of 3.25, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid is sourced from PubChem (CID 90294086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).