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

C27H26N4O5S — CID 4649359

IUPAC4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C27H26N4O5S/c1-2-36-22-13-7-19(8-14-22)27(33)28-15-16-30-17-25(23-5-3-4-6-24(23)30)37-18-26(32)29-20-9-11-21(12-10-20)31(34)35/h3-14,17H,2,15-16,18H2,1H3,(H,28,33)(H,29,32)
InChIKeyYHZCOCUUFXBYIX-UHFFFAOYSA-N
MW518.60 g/mol
LogP5.11
Rot. Bonds11

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

4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4649359) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is 4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID4649359
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC Name4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C27H26N4O5S/c1-2-36-22-13-7-19(8-14-22)27(33)28-15-16-30-17-25(23-5-3-4-6-24(23)30)37-18-26(32)29-20-9-11-21(12-10-20)31(34)35/h3-14,17H,2,15-16,18H2,1H3,(H,28,33)(H,29,32)
InChIKeyYHZCOCUUFXBYIX-UHFFFAOYSA-N
XLogP5.11
TPSA115.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(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
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-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4199283
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-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4118800
4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4607908
2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 4094177

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 4649359) is 4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is CCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1.
What is the InChIKey of 4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is YHZCOCUUFXBYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-2-36-22-13-7-19(8-14-22)27(33)28-15-16-30-17-25(23-5-3-4-6-24(23)30)37-18-26(32)29-20-9-11-21(12-10-20)31(34)35/h3-14,17H,2,15-16,18H2,1H3,(H,28,33)(H,29,32).
What are the key properties of 4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 518.60 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4649359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).