(4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C21H23ClN2 — CID 54427656

IUPAC(4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCC(Cl)=CCN1CC[C@@H]2[C@@H](C1)c1ccccc1N2c1ccccc1
InChIInChI=1S/C21H23ClN2/c1-16(22)11-13-23-14-12-21-19(15-23)18-9-5-6-10-20(18)24(21)17-7-3-2-4-8-17/h2-11,19,21H,12-15H2,1H3/t19-,21+/m0/s1
InChIKeyWFGMJEAGXADECH-PZJWPPBQSA-N
MW338.88 g/mol
LogP5.14
Rot. Bonds3

About (4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 54427656) has the molecular formula C21H23ClN2 and a molecular weight of 338.88 g/mol. Its IUPAC name is (4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID54427656
Molecular FormulaC21H23ClN2
Molecular Weight338.88 g/mol
Exact Mass338.15
IUPAC Name(4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCC(Cl)=CCN1CC[C@@H]2[C@@H](C1)c1ccccc1N2c1ccccc1
InChIInChI=1S/C21H23ClN2/c1-16(22)11-13-23-14-12-21-19(15-23)18-9-5-6-10-20(18)24(21)17-7-3-2-4-8-17/h2-11,19,21H,12-15H2,1H3/t19-,21+/m0/s1
InChIKeyWFGMJEAGXADECH-PZJWPPBQSA-N
XLogP5.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.88
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 54427656) is (4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is CC(Cl)=CCN1CC[C@@H]2[C@@H](C1)c1ccccc1N2c1ccccc1.
What is the InChIKey of (4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is WFGMJEAGXADECH-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H23ClN2/c1-16(22)11-13-23-14-12-21-19(15-23)18-9-5-6-10-20(18)24(21)17-7-3-2-4-8-17/h2-11,19,21H,12-15H2,1H3/t19-,21+/m0/s1.
What are the key properties of (4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 338.88 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-2-(3-chlorobut-2-enyl)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 54427656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).