4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

C27H27N3O3S — CID 4159099

IUPAC4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C27H27N3O3S/c1-19-7-11-21(12-8-19)29-26(31)18-34-25-17-30(24-6-4-3-5-23(24)25)16-15-28-27(32)20-9-13-22(33-2)14-10-20/h3-14,17H,15-16,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyBCBUFVSEOJNADC-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.12
Rot. Bonds9

About 4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4159099) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID4159099
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C27H27N3O3S/c1-19-7-11-21(12-8-19)29-26(31)18-34-25-17-30(24-6-4-3-5-23(24)25)16-15-28-27(32)20-9-13-22(33-2)14-10-20/h3-14,17H,15-16,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyBCBUFVSEOJNADC-UHFFFAOYSA-N
XLogP5.12
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 4159099) is 4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of 4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is BCBUFVSEOJNADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-19-7-11-21(12-8-19)29-26(31)18-34-25-17-30(24-6-4-3-5-23(24)25)16-15-28-27(32)20-9-13-22(33-2)14-10-20/h3-14,17H,15-16,18H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 473.60 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4159099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).