3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide

C26H31N3O5S — CID 5113246

IUPAC3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)NCC3CCCO3)c3ccccc32)cc1OC
InChIInChI=1S/C26H31N3O5S/c1-32-22-10-9-18(14-23(22)33-2)26(31)27-11-12-29-16-24(20-7-3-4-8-21(20)29)35-17-25(30)28-15-19-6-5-13-34-19/h3-4,7-10,14,16,19H,5-6,11-13,15,17H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyRVIRETLQKYYKTL-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.48
Rot. Bonds11

About 3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide

3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 5113246) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID5113246
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)NCC3CCCO3)c3ccccc32)cc1OC
InChIInChI=1S/C26H31N3O5S/c1-32-22-10-9-18(14-23(22)33-2)26(31)27-11-12-29-16-24(20-7-3-4-8-21(20)29)35-17-25(30)28-15-19-6-5-13-34-19/h3-4,7-10,14,16,19H,5-6,11-13,15,17H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyRVIRETLQKYYKTL-UHFFFAOYSA-N
XLogP3.48
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 5113246) is 3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)NCC3CCCO3)c3ccccc32)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is RVIRETLQKYYKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-32-22-10-9-18(14-23(22)33-2)26(31)27-11-12-29-16-24(20-7-3-4-8-21(20)29)35-17-25(30)28-15-19-6-5-13-34-19/h3-4,7-10,14,16,19H,5-6,11-13,15,17H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of 3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide?
3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 497.62 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 5113246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).