tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane

C30H26Cl2F2N6O2 — CID 144763826

IUPACtert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane
SMILESC.CC(C)(C)OC(=O)n1c(-c2cncc(Cl)n2)cc2c(F)cccc21.Fc1cccc2[nH]c(-c3cncc(Cl)n3)cc12
InChIInChI=1S/C17H15ClFN3O2.C12H7ClFN3.CH4/c1-17(2,3)24-16(23)22-13-6-4-5-11(19)10(13)7-14(22)12-8-20-9-15(18)21-12;13-12-6-15-5-11(17-12)10-4-7-8(14)2-1-3-9(7)16-10;/h4-9H,1-3H3;1-6,16H;1H4
InChIKeyUXPLOMXESFULBC-UHFFFAOYSA-N
MW611.48 g/mol
LogP8.73
Rot. Bonds2

About tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane

tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane (PubChem CID 144763826) has the molecular formula C30H26Cl2F2N6O2 and a molecular weight of 611.48 g/mol. Its IUPAC name is tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane.

Molecular Properties

Compound Nametert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane
PubChem CID144763826
Molecular FormulaC30H26Cl2F2N6O2
Molecular Weight611.48 g/mol
Exact Mass610.15
IUPAC Nametert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane
SMILESC.CC(C)(C)OC(=O)n1c(-c2cncc(Cl)n2)cc2c(F)cccc21.Fc1cccc2[nH]c(-c3cncc(Cl)n3)cc12
InChIInChI=1S/C17H15ClFN3O2.C12H7ClFN3.CH4/c1-17(2,3)24-16(23)22-13-6-4-5-11(19)10(13)7-14(22)12-8-20-9-15(18)21-12;13-12-6-15-5-11(17-12)10-4-7-8(14)2-1-3-9(7)16-10;/h4-9H,1-3H3;1-6,16H;1H4
InChIKeyUXPLOMXESFULBC-UHFFFAOYSA-N
XLogP8.73
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.48
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10001490
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10001491
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10454135
tert-butyl 4-(1H-indol-3-yl)-4-(1-methylindol-3-yl)piperidine-1-carboxylate
CID 60155570
tert-butyl 3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)indole-1-carboxylate
CID 172443906
ethyl 4-[(2-phenyl-1H-indol-3-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate
CID 172447961
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CID 59662018
tert-butyl N-[2-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]-N-[1-(3-fluorophenyl)ethyl]carbamate
CID 59724194
tert-butyl N-[(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)methyl]-N-(4-fluorophenyl)carbamate
CID 67142149
Tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 67255664
tert-butyl 3-(5-(5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)pyridin-3-ylamino)piperidine-1-carboxylate
CID 67959652
tert-butyl 1-(5-(5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)pyridin-3-yl)piperidin-4-ylcarbamate
CID 67960079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane?
The IUPAC name of tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane (CID 144763826) is tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane.
What is the SMILES notation for tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane?
The canonical SMILES for tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane is C.CC(C)(C)OC(=O)n1c(-c2cncc(Cl)n2)cc2c(F)cccc21.Fc1cccc2[nH]c(-c3cncc(Cl)n3)cc12.
What is the InChIKey of tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane?
The InChIKey is UXPLOMXESFULBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2.C12H7ClFN3.CH4/c1-17(2,3)24-16(23)22-13-6-4-5-11(19)10(13)7-14(22)12-8-20-9-15(18)21-12;13-12-6-15-5-11(17-12)10-4-7-8(14)2-1-3-9(7)16-10;/h4-9H,1-3H3;1-6,16H;1H4.
What are the key properties of tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane?
tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane has a molecular weight of 611.48 g/mol, XLogP of 8.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloropyrazin-2-yl)-4-fluoroindole-1-carboxylate;2-(6-chloropyrazin-2-yl)-4-fluoro-1H-indole;methane is sourced from PubChem (CID 144763826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).