tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate

C25H24Cl2FN3O2 — CID 171793639

IUPACtert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(Nc2ccc(Cl)c(F)c2)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C25H24Cl2FN3O2/c1-25(2,3)33-24(32)29-9-8-14-10-17(30-16-5-6-20(27)21(28)13-16)12-19-18-11-15(26)4-7-22(18)31-23(14)19/h4-7,10-13,30-31H,8-9H2,1-3H3,(H,29,32)
InChIKeySOEJHJMWGHEPQG-UHFFFAOYSA-N
MW488.39 g/mol
LogP7.58
Rot. Bonds5

About tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate (PubChem CID 171793639) has the molecular formula C25H24Cl2FN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate
PubChem CID171793639
Molecular FormulaC25H24Cl2FN3O2
Molecular Weight488.39 g/mol
Exact Mass487.12
IUPAC Nametert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(Nc2ccc(Cl)c(F)c2)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C25H24Cl2FN3O2/c1-25(2,3)33-24(32)29-9-8-14-10-17(30-16-5-6-20(27)21(28)13-16)12-19-18-11-15(26)4-7-22(18)31-23(14)19/h4-7,10-13,30-31H,8-9H2,1-3H3,(H,29,32)
InChIKeySOEJHJMWGHEPQG-UHFFFAOYSA-N
XLogP7.58
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate (CID 171793639) is tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cc(Nc2ccc(Cl)c(F)c2)cc2c1[nH]c1ccc(Cl)cc12.
What is the InChIKey of tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate?
The InChIKey is SOEJHJMWGHEPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O2/c1-25(2,3)33-24(32)29-9-8-14-10-17(30-16-5-6-20(27)21(28)13-16)12-19-18-11-15(26)4-7-22(18)31-23(14)19/h4-7,10-13,30-31H,8-9H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate has a molecular weight of 488.39 g/mol, XLogP of 7.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-chloro-3-(4-chloro-3-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171793639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).