N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide

C27H23F2N3O4S — CID 3504830

IUPACN-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide
SMILESO=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H23F2N3O4S/c28-19-5-3-6-20(29)26(19)27(34)30-10-11-32-14-24(18-4-1-2-7-21(18)32)37-15-25(33)31-13-17-8-9-22-23(12-17)36-16-35-22/h1-9,12,14H,10-11,13,15-16H2,(H,30,34)(H,31,33)
InChIKeyHTHOOMBEGZZQDJ-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.49
Rot. Bonds9

About N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide

N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide (PubChem CID 3504830) has the molecular formula C27H23F2N3O4S and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide
PubChem CID3504830
Molecular FormulaC27H23F2N3O4S
Molecular Weight523.56 g/mol
Exact Mass523.14
IUPAC NameN-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide
SMILESO=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H23F2N3O4S/c28-19-5-3-6-20(29)26(19)27(34)30-10-11-32-14-24(18-4-1-2-7-21(18)32)37-15-25(33)31-13-17-8-9-22-23(12-17)36-16-35-22/h1-9,12,14H,10-11,13,15-16H2,(H,30,34)(H,31,33)
InChIKeyHTHOOMBEGZZQDJ-UHFFFAOYSA-N
XLogP4.49
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide (CID 3504830) is N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide is O=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide?
The InChIKey is HTHOOMBEGZZQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O4S/c28-19-5-3-6-20(29)26(19)27(34)30-10-11-32-14-24(18-4-1-2-7-21(18)32)37-15-25(33)31-13-17-8-9-22-23(12-17)36-16-35-22/h1-9,12,14H,10-11,13,15-16H2,(H,30,34)(H,31,33).
What are the key properties of N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide?
N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide has a molecular weight of 523.56 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 3504830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).