N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide

C25H25N3O3S — CID 3305287

IUPACN-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21
InChIInChI=1S/C25H25N3O3S/c1-18-7-2-3-9-20(18)25(30)26-12-13-28-16-23(21-10-4-5-11-22(21)28)32-17-24(29)27-15-19-8-6-14-31-19/h2-11,14,16H,12-13,15,17H2,1H3,(H,26,30)(H,27,29)
InChIKeyBPJNCBASPKCMAR-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.38
Rot. Bonds9

About N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide

N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide (PubChem CID 3305287) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide
PubChem CID3305287
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21
InChIInChI=1S/C25H25N3O3S/c1-18-7-2-3-9-20(18)25(30)26-12-13-28-16-23(21-10-4-5-11-22(21)28)32-17-24(29)27-15-19-8-6-14-31-19/h2-11,14,16H,12-13,15,17H2,1H3,(H,26,30)(H,27,29)
InChIKeyBPJNCBASPKCMAR-UHFFFAOYSA-N
XLogP4.38
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide (CID 3305287) is N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21.
What is the InChIKey of N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide?
The InChIKey is BPJNCBASPKCMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-18-7-2-3-9-20(18)25(30)26-12-13-28-16-23(21-10-4-5-11-22(21)28)32-17-24(29)27-15-19-8-6-14-31-19/h2-11,14,16H,12-13,15,17H2,1H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide?
N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide has a molecular weight of 447.56 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 3305287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).