7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole

C44H44Cl2F2N4 — CID 157224615

IUPAC7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
SMILESFc1ccc(CCn2c3c(c4cc(Cl)ccc42)C2CCCN2CC3)cc1.Fc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN2CCCC2C3)cc1
InChIInChI=1S/2C22H22ClFN2/c23-16-5-8-19-18(14-16)22-20-2-1-11-25(20)12-10-21(22)26(19)13-9-15-3-6-17(24)7-4-15;23-16-5-8-21-19(12-16)20-14-25-10-1-2-18(25)13-22(20)26(21)11-9-15-3-6-17(24)7-4-15/h3-8,14,20H,1-2,9-13H2;3-8,12,18H,1-2,9-11,13-14H2
InChIKeyATJZVQPWUIAZNJ-UHFFFAOYSA-N
MW737.77 g/mol
LogP10.57
Rot. Bonds6

About 7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole

7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole (PubChem CID 157224615) has the molecular formula C44H44Cl2F2N4 and a molecular weight of 737.77 g/mol. Its IUPAC name is 7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole.

Molecular Properties

Compound Name7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
PubChem CID157224615
Molecular FormulaC44H44Cl2F2N4
Molecular Weight737.77 g/mol
Exact Mass736.29
IUPAC Name7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
SMILESFc1ccc(CCn2c3c(c4cc(Cl)ccc42)C2CCCN2CC3)cc1.Fc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN2CCCC2C3)cc1
InChIInChI=1S/2C22H22ClFN2/c23-16-5-8-19-18(14-16)22-20-2-1-11-25(20)12-10-21(22)26(19)13-9-15-3-6-17(24)7-4-15;23-16-5-8-21-19(12-16)20-14-25-10-1-2-18(25)13-22(20)26(21)11-9-15-3-6-17(24)7-4-15/h3-8,14,20H,1-2,9-13H2;3-8,12,18H,1-2,9-11,13-14H2
InChIKeyATJZVQPWUIAZNJ-UHFFFAOYSA-N
XLogP10.57
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.77
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The IUPAC name of 7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole (CID 157224615) is 7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole.
What is the SMILES notation for 7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The canonical SMILES for 7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole is Fc1ccc(CCn2c3c(c4cc(Cl)ccc42)C2CCCN2CC3)cc1.Fc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN2CCCC2C3)cc1.
What is the InChIKey of 7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The InChIKey is ATJZVQPWUIAZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22ClFN2/c23-16-5-8-19-18(14-16)22-20-2-1-11-25(20)12-10-21(22)26(19)13-9-15-3-6-17(24)7-4-15;23-16-5-8-21-19(12-16)20-14-25-10-1-2-18(25)13-22(20)26(21)11-9-15-3-6-17(24)7-4-15/h3-8,14,20H,1-2,9-13H2;3-8,12,18H,1-2,9-11,13-14H2.
What are the key properties of 7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole has a molecular weight of 737.77 g/mol, XLogP of 10.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-10-[2-(4-fluorophenyl)ethyl]-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole;10-chloro-7-[2-(4-fluorophenyl)ethyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole is sourced from PubChem (CID 157224615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).