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

C18H19ClFN3O2 — CID 162404807

IUPACtert-butyl N-(3-chloro-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)cc12
InChIInChI=1S/C18H19ClFN3O2/c1-5-23(17(24)25-18(2,3)4)14-8-11(20)7-12-13-6-10(19)9-21-16(13)22-15(12)14/h6-9H,5H2,1-4H3,(H,21,22)
InChIKeyTUSWOIHTKRBQBP-UHFFFAOYSA-N
MW363.82 g/mol
LogP5.27
Rot. Bonds2

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

tert-butyl N-(3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate (PubChem CID 162404807) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
PubChem CID162404807
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Nametert-butyl N-(3-chloro-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)cc12
InChIInChI=1S/C18H19ClFN3O2/c1-5-23(17(24)25-18(2,3)4)14-8-11(20)7-12-13-6-10(19)9-21-16(13)22-15(12)14/h6-9H,5H2,1-4H3,(H,21,22)
InChIKeyTUSWOIHTKRBQBP-UHFFFAOYSA-N
XLogP5.27
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.82
LogP ≤ 55.27
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-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate (CID 162404807) is tert-butyl N-(3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(3-chloro-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)cc12.
What is the InChIKey of tert-butyl N-(3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate?
The InChIKey is TUSWOIHTKRBQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2/c1-5-23(17(24)25-18(2,3)4)14-8-11(20)7-12-13-6-10(19)9-21-16(13)22-15(12)14/h6-9H,5H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-(3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate?
tert-butyl N-(3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate has a molecular weight of 363.82 g/mol, XLogP of 5.27, 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-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate is sourced from PubChem (CID 162404807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).