4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14Cl2IN — CID 3751785

IUPAC4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc(C2Nc3ccc(I)cc3C3C=CCC32)c(Cl)c1
InChIInChI=1S/C18H14Cl2IN/c19-10-4-6-14(16(20)8-10)18-13-3-1-2-12(13)15-9-11(21)5-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2
InChIKeyMWPIHIXYMYKFQK-UHFFFAOYSA-N
MW442.13 g/mol
LogP6.42
Rot. Bonds1

About 4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3751785) has the molecular formula C18H14Cl2IN and a molecular weight of 442.13 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3751785
Molecular FormulaC18H14Cl2IN
Molecular Weight442.13 g/mol
Exact Mass440.95
IUPAC Name4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc(C2Nc3ccc(I)cc3C3C=CCC32)c(Cl)c1
InChIInChI=1S/C18H14Cl2IN/c19-10-4-6-14(16(20)8-10)18-13-3-1-2-12(13)15-9-11(21)5-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2
InChIKeyMWPIHIXYMYKFQK-UHFFFAOYSA-N
XLogP6.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.13
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 7472120
N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 1115707
(3aS,4R,9bR)-4-(2,4-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7977146
(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7977147
4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241426
8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241494
(3aR,4R,9bR)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6919311
(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 668739
(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-N-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 46890751
N-tert-butyl-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241505
[(3aS,4R,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone
CID 7897260
(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 7264172

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3751785) is 4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1ccc(C2Nc3ccc(I)cc3C3C=CCC32)c(Cl)c1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is MWPIHIXYMYKFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2IN/c19-10-4-6-14(16(20)8-10)18-13-3-1-2-12(13)15-9-11(21)5-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2.
What are the key properties of 4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 442.13 g/mol, XLogP of 6.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3751785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).