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

C27H24FN3O4S — CID 4091758

IUPACN-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
SMILESO=C(CSc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H24FN3O4S/c28-21-7-3-1-5-19(21)27(33)29-11-12-31-15-25(20-6-2-4-8-22(20)31)36-16-26(32)30-14-18-9-10-23-24(13-18)35-17-34-23/h1-10,13,15H,11-12,14,16-17H2,(H,29,33)(H,30,32)
InChIKeyWRNYPEQKRIZIFP-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.35
Rot. Bonds9

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

N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide (PubChem CID 4091758) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
PubChem CID4091758
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC NameN-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
SMILESO=C(CSc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H24FN3O4S/c28-21-7-3-1-5-19(21)27(33)29-11-12-31-15-25(20-6-2-4-8-22(20)31)36-16-26(32)30-14-18-9-10-23-24(13-18)35-17-34-23/h1-10,13,15H,11-12,14,16-17H2,(H,29,33)(H,30,32)
InChIKeyWRNYPEQKRIZIFP-UHFFFAOYSA-N
XLogP4.35
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 4405380
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
N-[2-(1H-indol-1-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 5106913
N-Benzo[1,3]dioxol-5-ylmethyl-2-(3-isobutyryl-indol-1-yl)-acetamide
CID 1091533
N-Benzo[1,3]dioxol-5-ylmethyl-2-(3-cyclopropanecarbonyl-indol-1-yl)-acetamide
CID 2057228
4-methoxy-N-(2-{3-[(2-morpholin-4-yl-2-oxoethyl)thio]-1H-indol-1-yl}ethyl)benzamide
CID 3236279
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoyl-1H-pyrrol-1-yl)acetamide
CID 3240873
4-methoxy-N-(2-(3-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1H-indol-1-yl)ethyl)benzamide
CID 3518668
N-{2-[3-({[(2,3-Dihydro-1,4-benzodioxin-6-YL)carbamoyl]methyl}sulfanyl)-1H-indol-1-YL]ethyl}-2,6-difluorobenzamide
CID 4105907
N-(1,3-benzodioxol-5-yl)-2-(1-propylindol-3-yl)sulfanylacetamide
CID 4128565
N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)propanamide
CID 4427386
4-Methoxy-N-{2-[3-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1H-indol-1-YL]ethyl}benzamide
CID 4433149

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-fluorobenzamide?
The IUPAC name of N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide (CID 4091758) is N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide is O=C(CSc1cn(CCNC(=O)c2ccccc2F)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-fluorobenzamide?
The InChIKey is WRNYPEQKRIZIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c28-21-7-3-1-5-19(21)27(33)29-11-12-31-15-25(20-6-2-4-8-22(20)31)36-16-26(32)30-14-18-9-10-23-24(13-18)35-17-34-23/h1-10,13,15H,11-12,14,16-17H2,(H,29,33)(H,30,32).
What are the key properties of N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide has a molecular weight of 505.57 g/mol, XLogP of 4.35, 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-fluorobenzamide is sourced from PubChem (CID 4091758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).