tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate

C33H29ClF2N4O5S — CID 118951019

IUPACtert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C33H29ClF2N4O5S/c1-33(2,3)45-32(42)40-19-25(23-9-4-6-12-28(23)40)24-10-8-14-37-30(24)27(17-20-15-21(35)18-22(36)16-20)38-31(41)39-46(43,44)29-13-7-5-11-26(29)34/h4-16,18-19,27H,17H2,1-3H3,(H2,38,39,41)
InChIKeyUAAFGUMJPCQLOW-UHFFFAOYSA-N
MW667.13 g/mol
LogP7.39
Rot. Bonds7

About tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate

tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate (PubChem CID 118951019) has the molecular formula C33H29ClF2N4O5S and a molecular weight of 667.13 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate
PubChem CID118951019
Molecular FormulaC33H29ClF2N4O5S
Molecular Weight667.13 g/mol
Exact Mass666.15
IUPAC Nametert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C33H29ClF2N4O5S/c1-33(2,3)45-32(42)40-19-25(23-9-4-6-12-28(23)40)24-10-8-14-37-30(24)27(17-20-15-21(35)18-22(36)16-20)38-31(41)39-46(43,44)29-13-7-5-11-26(29)34/h4-16,18-19,27H,17H2,1-3H3,(H2,38,39,41)
InChIKeyUAAFGUMJPCQLOW-UHFFFAOYSA-N
XLogP7.39
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.13
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate (CID 118951019) is tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2Cl)c2ccccc21.
What is the InChIKey of tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate?
The InChIKey is UAAFGUMJPCQLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF2N4O5S/c1-33(2,3)45-32(42)40-19-25(23-9-4-6-12-28(23)40)24-10-8-14-37-30(24)27(17-20-15-21(35)18-22(36)16-20)38-31(41)39-46(43,44)29-13-7-5-11-26(29)34/h4-16,18-19,27H,17H2,1-3H3,(H2,38,39,41).
What are the key properties of tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate?
tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate has a molecular weight of 667.13 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 118951019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).