4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

C29H31N3O4S — CID 3528815

IUPAC4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3OCC)c3ccccc32)cc1
InChIInChI=1S/C29H31N3O4S/c1-3-35-22-15-13-21(14-16-22)29(34)30-17-18-32-19-27(23-9-5-7-11-25(23)32)37-20-28(33)31-24-10-6-8-12-26(24)36-4-2/h5-16,19H,3-4,17-18,20H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyXNMJNQQZPSIDSQ-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.60
Rot. Bonds12

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

4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 3528815) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID3528815
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3OCC)c3ccccc32)cc1
InChIInChI=1S/C29H31N3O4S/c1-3-35-22-15-13-21(14-16-22)29(34)30-17-18-32-19-27(23-9-5-7-11-25(23)32)37-20-28(33)31-24-10-6-8-12-26(24)36-4-2/h5-16,19H,3-4,17-18,20H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyXNMJNQQZPSIDSQ-UHFFFAOYSA-N
XLogP5.60
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4096729
N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3646294
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide
CID 3528816
4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4649359
4-ethoxy-N-[2-[3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 41050466
N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 5123162
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 5219888
ethyl 2-[[2-[1-[2-[(4-ethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4686723
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4131124
N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4608405
3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4084511
N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 4141847

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 3528815) is 4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is CCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3OCC)c3ccccc32)cc1.
What is the InChIKey of 4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is XNMJNQQZPSIDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-3-35-22-15-13-21(14-16-22)29(34)30-17-18-32-19-27(23-9-5-7-11-25(23)32)37-20-28(33)31-24-10-6-8-12-26(24)36-4-2/h5-16,19H,3-4,17-18,20H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of 4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 517.65 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 3528815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).