(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H19ClN2 — CID 11674200

IUPAC(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C[C@H]1CN(Cc2ccccc2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C20H19ClN2/c1-2-15-12-23(11-14-6-4-3-5-7-14)13-19-20(15)17-10-16(21)8-9-18(17)22-19/h2-10,15,22H,1,11-13H2/t15-/m0/s1
InChIKeyGIXIXQWOOFXSMO-HNNXBMFYSA-N
MW322.84 g/mol
LogP5.11
Rot. Bonds3

About (4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 11674200) has the molecular formula C20H19ClN2 and a molecular weight of 322.84 g/mol. Its IUPAC name is (4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID11674200
Molecular FormulaC20H19ClN2
Molecular Weight322.84 g/mol
Exact Mass322.12
IUPAC Name(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C[C@H]1CN(Cc2ccccc2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C20H19ClN2/c1-2-15-12-23(11-14-6-4-3-5-7-14)13-19-20(15)17-10-16(21)8-9-18(17)22-19/h2-10,15,22H,1,11-13H2/t15-/m0/s1
InChIKeyGIXIXQWOOFXSMO-HNNXBMFYSA-N
XLogP5.11
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2-benzyl-7-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71745210
(7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 135067343
(4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 135066727
10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
CID 102200847
2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 766064
N-[(3R)-1-benzylpyrrolidin-3-yl]-5-chloro-3-ethyl-1H-indole-2-carboxamide
CID 91827723
N-(1-benzylpyrrolidin-3-yl)-5-chloro-3-ethyl-1H-indole-2-carboxamide;(E)-but-2-enedioic acid
CID 167995934
2-benzyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 15321506
[6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol
CID 153405474
methyl 6-chloro-2-[(3-methylphenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 153405481
methyl 6-chloro-2-[(2-chlorophenyl)methylamino]sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 153405452
2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
CID 155524557

Frequently Asked Questions

What is the IUPAC name of (4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 11674200) is (4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=C[C@H]1CN(Cc2ccccc2)Cc2[nH]c3ccc(Cl)cc3c21.
What is the InChIKey of (4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is GIXIXQWOOFXSMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19ClN2/c1-2-15-12-23(11-14-6-4-3-5-7-14)13-19-20(15)17-10-16(21)8-9-18(17)22-19/h2-10,15,22H,1,11-13H2/t15-/m0/s1.
What are the key properties of (4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 322.84 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 11674200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).