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

C24H27BrFNO2 — CID 122675906

IUPACtert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(Cc3ccc(F)cc3)c3ccc(Br)cc3CC[C@H]12
InChIInChI=1S/C24H27BrFNO2/c1-23(2,3)29-22(28)27-13-12-24(15-16-4-8-19(26)9-5-16)20-10-7-18(25)14-17(20)6-11-21(24)27/h4-5,7-10,14,21H,6,11-13,15H2,1-3H3/t21-,24-/m0/s1
InChIKeyAELXDBVRNVXJMV-URXFXBBRSA-N
MW460.39 g/mol
LogP6.02
Rot. Bonds2

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

tert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (PubChem CID 122675906) has the molecular formula C24H27BrFNO2 and a molecular weight of 460.39 g/mol. Its IUPAC name is tert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
PubChem CID122675906
Molecular FormulaC24H27BrFNO2
Molecular Weight460.39 g/mol
Exact Mass459.12
IUPAC Nametert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(Cc3ccc(F)cc3)c3ccc(Br)cc3CC[C@H]12
InChIInChI=1S/C24H27BrFNO2/c1-23(2,3)29-22(28)27-13-12-24(15-16-4-8-19(26)9-5-16)20-10-7-18(25)14-17(20)6-11-21(24)27/h4-5,7-10,14,21H,6,11-13,15H2,1-3H3/t21-,24-/m0/s1
InChIKeyAELXDBVRNVXJMV-URXFXBBRSA-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 (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (CID 122675906) is tert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@]2(Cc3ccc(F)cc3)c3ccc(Br)cc3CC[C@H]12.
What is the InChIKey of tert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The InChIKey is AELXDBVRNVXJMV-URXFXBBRSA-N. The full InChI is InChI=1S/C24H27BrFNO2/c1-23(2,3)29-22(28)27-13-12-24(15-16-4-8-19(26)9-5-16)20-10-7-18(25)14-17(20)6-11-21(24)27/h4-5,7-10,14,21H,6,11-13,15H2,1-3H3/t21-,24-/m0/s1.
What are the key properties of tert-butyl (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
tert-butyl (3aS,9bR)-7-bromo-9b-[(4-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 (3aS,9bR)-7-bromo-9b-[(4-fluorophenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is sourced from PubChem (CID 122675906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).