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

C16H17ClN2S — CID 145496008

IUPAC6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC=C/C=C(\SC)C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C16H17ClN2S/c1-3-4-14(20-2)16-15-11(7-8-18-16)12-9-10(17)5-6-13(12)19-15/h3-6,9,16,18-19H,1,7-8H2,2H3/b14-4-
InChIKeyJMMZGXMCVOHMPH-CPSFFCFKSA-N
MW304.85 g/mol
LogP4.44
Rot. Bonds3

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

6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 145496008) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID145496008
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC=C/C=C(\SC)C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C16H17ClN2S/c1-3-4-14(20-2)16-15-11(7-8-18-16)12-9-10(17)5-6-13(12)19-15/h3-6,9,16,18-19H,1,7-8H2,2H3/b14-4-
InChIKeyJMMZGXMCVOHMPH-CPSFFCFKSA-N
XLogP4.44
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 143536063
4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
CID 92727171
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
CID 162011668
5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 29098395
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 162662308
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3990172
6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
CID 17389654
6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 142648097
6-chloro-1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 66911739

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 145496008) is 6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is C=C/C=C(\SC)C1NCCc2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is JMMZGXMCVOHMPH-CPSFFCFKSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-3-4-14(20-2)16-15-11(7-8-18-16)12-9-10(17)5-6-13(12)19-15/h3-6,9,16,18-19H,1,7-8H2,2H3/b14-4-.
What are the key properties of 6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 304.85 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 145496008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).