tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate

C35H35ClFN5O4S — CID 67960004

IUPACtert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCC(NC(=O)OC(C)(C)C)CC4)n3)c3cc(-c4c(F)cccc4Cl)ccc32)cc1
InChIInChI=1S/C35H35ClFN5O4S/c1-22-8-11-25(12-9-22)47(44,45)42-21-27(26-18-23(10-13-31(26)42)33-28(36)6-5-7-29(33)37)30-19-38-20-32(40-30)41-16-14-24(15-17-41)39-34(43)46-35(2,3)4/h5-13,18-21,24H,14-17H2,1-4H3,(H,39,43)
InChIKeyHLEFECKDMDHKIK-UHFFFAOYSA-N
MW676.21 g/mol
LogP7.60
Rot. Bonds6

About tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate (PubChem CID 67960004) has the molecular formula C35H35ClFN5O4S and a molecular weight of 676.21 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate
PubChem CID67960004
Molecular FormulaC35H35ClFN5O4S
Molecular Weight676.21 g/mol
Exact Mass675.21
IUPAC Nametert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCC(NC(=O)OC(C)(C)C)CC4)n3)c3cc(-c4c(F)cccc4Cl)ccc32)cc1
InChIInChI=1S/C35H35ClFN5O4S/c1-22-8-11-25(12-9-22)47(44,45)42-21-27(26-18-23(10-13-31(26)42)33-28(36)6-5-7-29(33)37)30-19-38-20-32(40-30)41-16-14-24(15-17-41)39-34(43)46-35(2,3)4/h5-13,18-21,24H,14-17H2,1-4H3,(H,39,43)
InChIKeyHLEFECKDMDHKIK-UHFFFAOYSA-N
XLogP7.60
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.21
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate (CID 67960004) is tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCC(NC(=O)OC(C)(C)C)CC4)n3)c3cc(-c4c(F)cccc4Cl)ccc32)cc1.
What is the InChIKey of tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is HLEFECKDMDHKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFN5O4S/c1-22-8-11-25(12-9-22)47(44,45)42-21-27(26-18-23(10-13-31(26)42)33-28(36)6-5-7-29(33)37)30-19-38-20-32(40-30)41-16-14-24(15-17-41)39-34(43)46-35(2,3)4/h5-13,18-21,24H,14-17H2,1-4H3,(H,39,43).
What are the key properties of tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 676.21 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[5-(2-chloro-6-fluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67960004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).