tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate

C18H18Cl2FN3O2 — CID 140943966

IUPACtert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1ncc(Cl)c(Cl)c12
InChIInChI=1S/C18H18Cl2FN3O2/c1-5-24(17(25)26-18(2,3)4)12-7-9(21)6-10-13-14(20)11(19)8-22-16(13)23-15(10)12/h6-8H,5H2,1-4H3,(H,22,23)
InChIKeyNMZHTHXVSJJWIK-UHFFFAOYSA-N
MW398.27 g/mol
LogP5.92
Rot. Bonds2

About tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate

tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate (PubChem CID 140943966) has the molecular formula C18H18Cl2FN3O2 and a molecular weight of 398.27 g/mol. Its IUPAC name is tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
PubChem CID140943966
Molecular FormulaC18H18Cl2FN3O2
Molecular Weight398.27 g/mol
Exact Mass397.08
IUPAC Nametert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1ncc(Cl)c(Cl)c12
InChIInChI=1S/C18H18Cl2FN3O2/c1-5-24(17(25)26-18(2,3)4)12-7-9(21)6-10-13-14(20)11(19)8-22-16(13)23-15(10)12/h6-8H,5H2,1-4H3,(H,22,23)
InChIKeyNMZHTHXVSJJWIK-UHFFFAOYSA-N
XLogP5.92
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.27
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate (CID 140943966) is tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1ncc(Cl)c(Cl)c12.
What is the InChIKey of tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate?
The InChIKey is NMZHTHXVSJJWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN3O2/c1-5-24(17(25)26-18(2,3)4)12-7-9(21)6-10-13-14(20)11(19)8-22-16(13)23-15(10)12/h6-8H,5H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate?
tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate has a molecular weight of 398.27 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate is sourced from PubChem (CID 140943966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).