N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

C27H23N3O5S — CID 19058383

IUPACN-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1cccc(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)c1
InChIInChI=1S/C27H23N3O5S/c1-34-21-7-4-8-22(35-2)25(21)26(32)29-17-5-3-6-19(13-17)36-23-15-24(31)30(27(23)33)18-10-9-16-11-12-28-20(16)14-18/h3-14,23,28H,15H2,1-2H3,(H,29,32)
InChIKeyVZEZCCXGXAOUHZ-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.86
Rot. Bonds7

About N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 19058383) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
PubChem CID19058383
Molecular FormulaC27H23N3O5S
Molecular Weight501.56 g/mol
Exact Mass501.14
IUPAC NameN-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1cccc(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)c1
InChIInChI=1S/C27H23N3O5S/c1-34-21-7-4-8-22(35-2)25(21)26(32)29-17-5-3-6-19(13-17)36-23-15-24(31)30(27(23)33)18-10-9-16-11-12-28-20(16)14-18/h3-14,23,28H,15H2,1-2H3,(H,29,32)
InChIKeyVZEZCCXGXAOUHZ-UHFFFAOYSA-N
XLogP4.86
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 19058365
2-fluoro-N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide
CID 19058369
N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide
CID 19058375
1-(1H-indol-6-yl)-3-phenylsulfanylpyrrolidine-2,5-dione
CID 19058537
1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129739
1-[3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057766
1-[3-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057700
1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129536
N-[4-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23098968
4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 124656929
N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19057590
N-(3-methylsulfanylphenyl)-1H-indole-6-carboxamide
CID 39709233

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 19058383) is N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1cccc(SC2CC(=O)N(c3ccc4cc[nH]c4c3)C2=O)c1.
What is the InChIKey of N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is VZEZCCXGXAOUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-34-21-7-4-8-22(35-2)25(21)26(32)29-17-5-3-6-19(13-17)36-23-15-24(31)30(27(23)33)18-10-9-16-11-12-28-20(16)14-18/h3-14,23,28H,15H2,1-2H3,(H,29,32).
What are the key properties of N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 501.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 19058383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).