tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate

C24H27BrFNO2 — CID 122675942

IUPACtert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(Cc3cccc(F)c3)c3ccc(Br)cc3CCC12
InChIInChI=1S/C24H27BrFNO2/c1-23(2,3)29-22(28)27-12-11-24(15-16-5-4-6-19(26)13-16)20-9-8-18(25)14-17(20)7-10-21(24)27/h4-6,8-9,13-14,21H,7,10-12,15H2,1-3H3
InChIKeyXTMNBZCVAHVGKT-UHFFFAOYSA-N
MW460.39 g/mol
LogP6.02
Rot. Bonds2

About tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate

tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (PubChem CID 122675942) has the molecular formula C24H27BrFNO2 and a molecular weight of 460.39 g/mol. Its IUPAC name is tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
PubChem CID122675942
Molecular FormulaC24H27BrFNO2
Molecular Weight460.39 g/mol
Exact Mass459.12
IUPAC Nametert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(Cc3cccc(F)c3)c3ccc(Br)cc3CCC12
InChIInChI=1S/C24H27BrFNO2/c1-23(2,3)29-22(28)27-12-11-24(15-16-5-4-6-19(26)13-16)20-9-8-18(25)14-17(20)7-10-21(24)27/h4-6,8-9,13-14,21H,7,10-12,15H2,1-3H3
InChIKeyXTMNBZCVAHVGKT-UHFFFAOYSA-N
XLogP6.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (CID 122675942) is tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(Cc3cccc(F)c3)c3ccc(Br)cc3CCC12.
What is the InChIKey of tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The InChIKey is XTMNBZCVAHVGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFNO2/c1-23(2,3)29-22(28)27-12-11-24(15-16-5-4-6-19(26)13-16)20-9-8-18(25)14-17(20)7-10-21(24)27/h4-6,8-9,13-14,21H,7,10-12,15H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate has a molecular weight of 460.39 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-9b-[(3-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is sourced from PubChem (CID 122675942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).