tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate

C25H30ClFIN3O2S — CID 171793655

IUPACtert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate
SMILESCC(C)(C)OC(=O)N(F)CCc1cc(NC2CCCCC2)cc2c3cc(Cl)ccc3n(SI)c12
InChIInChI=1S/C25H30ClFIN3O2S/c1-25(2,3)33-24(32)30(27)12-11-16-13-19(29-18-7-5-4-6-8-18)15-21-20-14-17(26)9-10-22(20)31(34-28)23(16)21/h9-10,13-15,18,29H,4-8,11-12H2,1-3H3
InChIKeyDQMLUVAZXLQQLG-UHFFFAOYSA-N
MW617.96 g/mol
LogP8.70
Rot. Bonds6

About tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate

tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate (PubChem CID 171793655) has the molecular formula C25H30ClFIN3O2S and a molecular weight of 617.96 g/mol. Its IUPAC name is tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate
PubChem CID171793655
Molecular FormulaC25H30ClFIN3O2S
Molecular Weight617.96 g/mol
Exact Mass617.08
IUPAC Nametert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate
SMILESCC(C)(C)OC(=O)N(F)CCc1cc(NC2CCCCC2)cc2c3cc(Cl)ccc3n(SI)c12
InChIInChI=1S/C25H30ClFIN3O2S/c1-25(2,3)33-24(32)30(27)12-11-16-13-19(29-18-7-5-4-6-8-18)15-21-20-14-17(26)9-10-22(20)31(34-28)23(16)21/h9-10,13-15,18,29H,4-8,11-12H2,1-3H3
InChIKeyDQMLUVAZXLQQLG-UHFFFAOYSA-N
XLogP8.70
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.96
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate?
The IUPAC name of tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate (CID 171793655) is tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate.
What is the SMILES notation for tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate?
The canonical SMILES for tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate is CC(C)(C)OC(=O)N(F)CCc1cc(NC2CCCCC2)cc2c3cc(Cl)ccc3n(SI)c12.
What is the InChIKey of tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate?
The InChIKey is DQMLUVAZXLQQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFIN3O2S/c1-25(2,3)33-24(32)30(27)12-11-16-13-19(29-18-7-5-4-6-8-18)15-21-20-14-17(26)9-10-22(20)31(34-28)23(16)21/h9-10,13-15,18,29H,4-8,11-12H2,1-3H3.
What are the key properties of tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate?
tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate has a molecular weight of 617.96 g/mol, XLogP of 8.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-chloro-3-(cyclohexylamino)-9-iodosulfanylcarbazol-1-yl]ethyl]-N-fluorocarbamate is sourced from PubChem (CID 171793655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).