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

C23H25FINO4S — CID 122669206

IUPACtert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@@H]12
InChIInChI=1S/C23H25FINO4S/c1-22(2,3)30-21(27)26-13-12-23(31(28,29)18-8-5-16(24)6-9-18)19-10-7-17(25)14-15(19)4-11-20(23)26/h5-10,14,20H,4,11-13H2,1-3H3/t20-,23-/m1/s1
InChIKeyDWZSVIPACWODQK-NFBKMPQASA-N
MW557.43 g/mol
LogP5.06
Rot. Bonds2

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

tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (PubChem CID 122669206) has the molecular formula C23H25FINO4S and a molecular weight of 557.43 g/mol. Its IUPAC name is tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
PubChem CID122669206
Molecular FormulaC23H25FINO4S
Molecular Weight557.43 g/mol
Exact Mass557.05
IUPAC Nametert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@@H]12
InChIInChI=1S/C23H25FINO4S/c1-22(2,3)30-21(27)26-13-12-23(31(28,29)18-8-5-16(24)6-9-18)19-10-7-17(25)14-15(19)4-11-20(23)26/h5-10,14,20H,4,11-13H2,1-3H3/t20-,23-/m1/s1
InChIKeyDWZSVIPACWODQK-NFBKMPQASA-N
XLogP5.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (CID 122669206) is tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@@H]12.
What is the InChIKey of tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
The InChIKey is DWZSVIPACWODQK-NFBKMPQASA-N. The full InChI is InChI=1S/C23H25FINO4S/c1-22(2,3)30-21(27)26-13-12-23(31(28,29)18-8-5-16(24)6-9-18)19-10-7-17(25)14-15(19)4-11-20(23)26/h5-10,14,20H,4,11-13H2,1-3H3/t20-,23-/m1/s1.
What are the key properties of tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate has a molecular weight of 557.43 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is sourced from PubChem (CID 122669206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).