3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide

C25H29N3O3S — CID 4582436

IUPAC3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide
SMILESCc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)c1
InChIInChI=1S/C25H29N3O3S/c1-18-13-19(2)15-20(14-18)25(30)26-7-8-28-16-23(21-5-3-4-6-22(21)28)32-17-24(29)27-9-11-31-12-10-27/h3-6,13-16H,7-12,17H2,1-2H3,(H,26,30)
InChIKeyTVDQAEOUZNVRQA-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.64
Rot. Bonds7

About 3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide

3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4582436) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide
PubChem CID4582436
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide
SMILESCc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)c1
InChIInChI=1S/C25H29N3O3S/c1-18-13-19(2)15-20(14-18)25(30)26-7-8-28-16-23(21-5-3-4-6-22(21)28)32-17-24(29)27-9-11-31-12-10-27/h3-6,13-16H,7-12,17H2,1-2H3,(H,26,30)
InChIKeyTVDQAEOUZNVRQA-UHFFFAOYSA-N
XLogP3.64
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide (CID 4582436) is 3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide is Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)c1.
What is the InChIKey of 3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is TVDQAEOUZNVRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-18-13-19(2)15-20(14-18)25(30)26-7-8-28-16-23(21-5-3-4-6-22(21)28)32-17-24(29)27-9-11-31-12-10-27/h3-6,13-16H,7-12,17H2,1-2H3,(H,26,30).
What are the key properties of 3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide?
3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 451.59 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4582436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).