2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide

C28H27F2N3O4S — CID 155178392

IUPAC2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
SMILESCCSc1ccc(C(CO)NC(=O)c2ccc3c(c2)cc(Cc2ccc4c(c2)OC(F)(F)O4)n3CC)nc1
InChIInChI=1S/C28H27F2N3O4S/c1-3-33-20(11-17-5-10-25-26(12-17)37-28(29,30)36-25)14-19-13-18(6-9-24(19)33)27(35)32-23(16-34)22-8-7-21(15-31-22)38-4-2/h5-10,12-15,23,34H,3-4,11,16H2,1-2H3,(H,32,35)
InChIKeyDUDBXWVSQCUDLM-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.54
Rot. Bonds9

About 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide (PubChem CID 155178392) has the molecular formula C28H27F2N3O4S and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide.

Molecular Properties

Compound Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
PubChem CID155178392
Molecular FormulaC28H27F2N3O4S
Molecular Weight539.60 g/mol
Exact Mass539.17
IUPAC Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
SMILESCCSc1ccc(C(CO)NC(=O)c2ccc3c(c2)cc(Cc2ccc4c(c2)OC(F)(F)O4)n3CC)nc1
InChIInChI=1S/C28H27F2N3O4S/c1-3-33-20(11-17-5-10-25-26(12-17)37-28(29,30)36-25)14-19-13-18(6-9-24(19)33)27(35)32-23(16-34)22-8-7-21(15-31-22)38-4-2/h5-10,12-15,23,34H,3-4,11,16H2,1-2H3,(H,32,35)
InChIKeyDUDBXWVSQCUDLM-UHFFFAOYSA-N
XLogP5.54
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide (CID 155178392) is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide.
What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide is CCSc1ccc(C(CO)NC(=O)c2ccc3c(c2)cc(Cc2ccc4c(c2)OC(F)(F)O4)n3CC)nc1.
What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The InChIKey is DUDBXWVSQCUDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4S/c1-3-33-20(11-17-5-10-25-26(12-17)37-28(29,30)36-25)14-19-13-18(6-9-24(19)33)27(35)32-23(16-34)22-8-7-21(15-31-22)38-4-2/h5-10,12-15,23,34H,3-4,11,16H2,1-2H3,(H,32,35).
What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide has a molecular weight of 539.60 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide is sourced from PubChem (CID 155178392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).