N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide

C27H27N3O4S — CID 3460395

IUPACN-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c3ccccc32)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-33-23-13-12-19(16-24(23)34-2)27(32)28-14-15-30-17-25(21-10-6-7-11-22(21)30)35-18-26(31)29-20-8-4-3-5-9-20/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyODUDUCXOZKXYMZ-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.82
Rot. Bonds10

About N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide

N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 3460395) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
PubChem CID3460395
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c3ccccc32)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-33-23-13-12-19(16-24(23)34-2)27(32)28-14-15-30-17-25(21-10-6-7-11-22(21)30)35-18-26(31)29-20-8-4-3-5-9-20/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyODUDUCXOZKXYMZ-UHFFFAOYSA-N
XLogP4.82
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide (CID 3460395) is N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c3ccccc32)cc1OC.
What is the InChIKey of N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is ODUDUCXOZKXYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-33-23-13-12-19(16-24(23)34-2)27(32)28-14-15-30-17-25(21-10-6-7-11-22(21)30)35-18-26(31)29-20-8-4-3-5-9-20/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?
N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 489.60 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3460395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).