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

C27H27N3O3S — CID 4096729

IUPACN-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C27H27N3O3S/c1-2-33-22-14-12-21(13-15-22)29-26(31)19-34-25-18-30(24-11-7-6-10-23(24)25)17-16-28-27(32)20-8-4-3-5-9-20/h3-15,18H,2,16-17,19H2,1H3,(H,28,32)(H,29,31)
InChIKeyKFVXGFIYCBPBMA-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.20
Rot. Bonds10

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

N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4096729) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID4096729
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC NameN-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C27H27N3O3S/c1-2-33-22-14-12-21(13-15-22)29-26(31)19-34-25-18-30(24-11-7-6-10-23(24)25)17-16-28-27(32)20-8-4-3-5-9-20/h3-15,18H,2,16-17,19H2,1H3,(H,28,32)(H,29,31)
InChIKeyKFVXGFIYCBPBMA-UHFFFAOYSA-N
XLogP5.20
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4649359
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide
CID 3528816
4-ethoxy-N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3528815
N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4608405
N-[2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 4141847
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4199283
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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4612515
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-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4118800

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 4096729) is N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is CCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is KFVXGFIYCBPBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-2-33-22-14-12-21(13-15-22)29-26(31)19-34-25-18-30(24-11-7-6-10-23(24)25)17-16-28-27(32)20-8-4-3-5-9-20/h3-15,18H,2,16-17,19H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 473.60 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4096729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).