tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate

C25H23Cl3FN3O2 — CID 171793357

IUPACtert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(Nc2cc(F)c(Cl)cc2Cl)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C25H23Cl3FN3O2/c1-25(2,3)34-24(33)30-7-6-13-8-15(31-22-12-20(29)18(27)11-19(22)28)10-17-16-9-14(26)4-5-21(16)32-23(13)17/h4-5,8-12,31-32H,6-7H2,1-3H3,(H,30,33)
InChIKeySNDVOYGYBUBUAO-UHFFFAOYSA-N
MW522.84 g/mol
LogP8.23
Rot. Bonds5

About tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate (PubChem CID 171793357) has the molecular formula C25H23Cl3FN3O2 and a molecular weight of 522.84 g/mol. Its IUPAC name is tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate
PubChem CID171793357
Molecular FormulaC25H23Cl3FN3O2
Molecular Weight522.84 g/mol
Exact Mass521.08
IUPAC Nametert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(Nc2cc(F)c(Cl)cc2Cl)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C25H23Cl3FN3O2/c1-25(2,3)34-24(33)30-7-6-13-8-15(31-22-12-20(29)18(27)11-19(22)28)10-17-16-9-14(26)4-5-21(16)32-23(13)17/h4-5,8-12,31-32H,6-7H2,1-3H3,(H,30,33)
InChIKeySNDVOYGYBUBUAO-UHFFFAOYSA-N
XLogP8.23
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.84
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate (CID 171793357) is tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cc(Nc2cc(F)c(Cl)cc2Cl)cc2c1[nH]c1ccc(Cl)cc12.
What is the InChIKey of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate?
The InChIKey is SNDVOYGYBUBUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3FN3O2/c1-25(2,3)34-24(33)30-7-6-13-8-15(31-22-12-20(29)18(27)11-19(22)28)10-17-16-9-14(26)4-5-21(16)32-23(13)17/h4-5,8-12,31-32H,6-7H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate has a molecular weight of 522.84 g/mol, XLogP of 8.23, 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-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171793357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).