(7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine

C22H21ClN2 — CID 135067343

IUPAC(7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
SMILESC=C[C@H]1CN(Cc2ccccc2)Cc2cc(-c3ccc(Cl)cc3)[nH]c21
InChIInChI=1S/C22H21ClN2/c1-2-17-14-25(13-16-6-4-3-5-7-16)15-19-12-21(24-22(17)19)18-8-10-20(23)11-9-18/h2-12,17,24H,1,13-15H2/t17-/m0/s1
InChIKeyNPJQSBOEXDYJRK-KRWDZBQOSA-N
MW348.88 g/mol
LogP5.62
Rot. Bonds4

About (7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine

(7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine (PubChem CID 135067343) has the molecular formula C22H21ClN2 and a molecular weight of 348.88 g/mol. Its IUPAC name is (7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
PubChem CID135067343
Molecular FormulaC22H21ClN2
Molecular Weight348.88 g/mol
Exact Mass348.14
IUPAC Name(7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
SMILESC=C[C@H]1CN(Cc2ccccc2)Cc2cc(-c3ccc(Cl)cc3)[nH]c21
InChIInChI=1S/C22H21ClN2/c1-2-17-14-25(13-16-6-4-3-5-7-16)15-19-12-21(24-22(17)19)18-8-10-20(23)11-9-18/h2-12,17,24H,1,13-15H2/t17-/m0/s1
InChIKeyNPJQSBOEXDYJRK-KRWDZBQOSA-N
XLogP5.62
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.88
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-benzyl-7-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71745210
(4R)-2-benzyl-6-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11674200
10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
CID 102200847
(4R)-2-benzyl-8-chloro-4-ethenyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 135066727
1-benzyl-5-(4-chlorophenyl)-3,6-dihydro-2H-pyridine
CID 141269608
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-phenyl-1H-indol-7-amine;5-chloro-N-(1-methylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine
CID 68761398
(Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one
CID 10736952
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031
(1R,5S)-3-benzyl-8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-8-ol
CID 10969498
1-chloro-4-(3-prop-2-enylphenyl)benzene
CID 57162575
(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine
CID 129403964
2-benzyl-6-chloro-1,3-dihydroisoquinolin-4-one
CID 13272466

Frequently Asked Questions

What is the IUPAC name of (7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The IUPAC name of (7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine (CID 135067343) is (7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for (7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for (7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine is C=C[C@H]1CN(Cc2ccccc2)Cc2cc(-c3ccc(Cl)cc3)[nH]c21.
What is the InChIKey of (7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine?
The InChIKey is NPJQSBOEXDYJRK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClN2/c1-2-17-14-25(13-16-6-4-3-5-7-16)15-19-12-21(24-22(17)19)18-8-10-20(23)11-9-18/h2-12,17,24H,1,13-15H2/t17-/m0/s1.
What are the key properties of (7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine?
(7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine has a molecular weight of 348.88 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-benzyl-2-(4-chlorophenyl)-7-ethenyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 135067343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).