6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H23ClN2 — CID 143536063

IUPAC6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC=C/C=C(\C=C)C(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C20H23ClN2/c1-4-6-14(5-2)13(3)11-19-20-16(9-10-22-19)17-12-15(21)7-8-18(17)23-20/h4-8,12-13,19,22-23H,1-2,9-11H2,3H3/b14-6+
InChIKeyDWDBODMFVDHANG-MKMNVTDBSA-N
MW326.87 g/mol
LogP5.33
Rot. Bonds5

About 6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 143536063) has the molecular formula C20H23ClN2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID143536063
Molecular FormulaC20H23ClN2
Molecular Weight326.87 g/mol
Exact Mass326.15
IUPAC Name6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC=C/C=C(\C=C)C(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C20H23ClN2/c1-4-6-14(5-2)13(3)11-19-20-16(9-10-22-19)17-12-15(21)7-8-18(17)23-20/h4-8,12-13,19,22-23H,1-2,9-11H2,3H3/b14-6+
InChIKeyDWDBODMFVDHANG-MKMNVTDBSA-N
XLogP5.33
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.87
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 145496008
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 143312652
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 59003492
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-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316
6-chloro-1-(1-ethylcyclobutyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 142648097
1-[(2R)-butan-2-yl]-5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
CID 29098464
6-chloro-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 162662308
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3990172

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 143536063) is 6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is C=C/C=C(\C=C)C(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is DWDBODMFVDHANG-MKMNVTDBSA-N. The full InChI is InChI=1S/C20H23ClN2/c1-4-6-14(5-2)13(3)11-19-20-16(9-10-22-19)17-12-15(21)7-8-18(17)23-20/h4-8,12-13,19,22-23H,1-2,9-11H2,3H3/b14-6+.
What are the key properties of 6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 326.87 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(3E)-3-ethenyl-2-methylhexa-3,5-dienyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 143536063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).