6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C17H21ClN2 — CID 142648097

IUPAC6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCC1(C2NCCc3c2[nH]c2ccc(Cl)cc32)CCC1
InChIInChI=1S/C17H21ClN2/c1-2-17(7-3-8-17)16-15-12(6-9-19-16)13-10-11(18)4-5-14(13)20-15/h4-5,10,16,19-20H,2-3,6-9H2,1H3
InChIKeyNJCWPZHTMNOHOB-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.59
Rot. Bonds2

About 6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 142648097) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID142648097
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCC1(C2NCCc3c2[nH]c2ccc(Cl)cc32)CCC1
InChIInChI=1S/C17H21ClN2/c1-2-17(7-3-8-17)16-15-12(6-9-19-16)13-10-11(18)4-5-14(13)20-15/h4-5,10,16,19-20H,2-3,6-9H2,1H3
InChIKeyNJCWPZHTMNOHOB-UHFFFAOYSA-N
XLogP4.59
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.59
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-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxamide
CID 18317945
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 162662308
6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316
6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337446
6-chloro-N-propyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 65332691
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3990172
4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
CID 92727171
ethyl 1-(6-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate
CID 18317908
1-(2,4-dichlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4596586

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 142648097) is 6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCC1(C2NCCc3c2[nH]c2ccc(Cl)cc32)CCC1.
What is the InChIKey of 6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is NJCWPZHTMNOHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-2-17(7-3-8-17)16-15-12(6-9-19-16)13-10-11(18)4-5-14(13)20-15/h4-5,10,16,19-20H,2-3,6-9H2,1H3.
What are the key properties of 6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 288.82 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 142648097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).