5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole

C21H23ClFN — CID 162507720

IUPAC5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
SMILESCC12CCCCCC1(C)N(c1cccc(F)c1Cl)c1ccccc12
InChIInChI=1S/C21H23ClFN/c1-20-13-6-3-7-14-21(20,2)24(17-11-5-4-9-15(17)20)18-12-8-10-16(23)19(18)22/h4-5,8-12H,3,6-7,13-14H2,1-2H3
InChIKeyPFYWMGXHELFCAS-UHFFFAOYSA-N
MW343.87 g/mol
LogP6.61
Rot. Bonds1

About 5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole

5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole (PubChem CID 162507720) has the molecular formula C21H23ClFN and a molecular weight of 343.87 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
PubChem CID162507720
Molecular FormulaC21H23ClFN
Molecular Weight343.87 g/mol
Exact Mass343.15
IUPAC Name5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
SMILESCC12CCCCCC1(C)N(c1cccc(F)c1Cl)c1ccccc12
InChIInChI=1S/C21H23ClFN/c1-20-13-6-3-7-14-21(20,2)24(17-11-5-4-9-15(17)20)18-12-8-10-16(23)19(18)22/h4-5,8-12H,3,6-7,13-14H2,1-2H3
InChIKeyPFYWMGXHELFCAS-UHFFFAOYSA-N
XLogP6.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.87
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole (CID 162507720) is 5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole is CC12CCCCCC1(C)N(c1cccc(F)c1Cl)c1ccccc12.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
The InChIKey is PFYWMGXHELFCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN/c1-20-13-6-3-7-14-21(20,2)24(17-11-5-4-9-15(17)20)18-12-8-10-16(23)19(18)22/h4-5,8-12H,3,6-7,13-14H2,1-2H3.
What are the key properties of 5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole?
5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole has a molecular weight of 343.87 g/mol, XLogP of 6.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole is sourced from PubChem (CID 162507720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).