N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide

C27H23N3O5S — CID 19058365

IUPACN-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC3CC(=O)N(c4ccc5cc[nH]c5c4)C3=O)c2)cc1OC
InChIInChI=1S/C27H23N3O5S/c1-34-22-9-7-17(12-23(22)35-2)26(32)29-18-4-3-5-20(13-18)36-24-15-25(31)30(27(24)33)19-8-6-16-10-11-28-21(16)14-19/h3-14,24,28H,15H2,1-2H3,(H,29,32)
InChIKeyYPWQZZYOOKGJMM-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.86
Rot. Bonds7

About N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 19058365) 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]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID19058365
Molecular FormulaC27H23N3O5S
Molecular Weight501.56 g/mol
Exact Mass501.14
IUPAC NameN-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC3CC(=O)N(c4ccc5cc[nH]c5c4)C3=O)c2)cc1OC
InChIInChI=1S/C27H23N3O5S/c1-34-22-9-7-17(12-23(22)35-2)26(32)29-18-4-3-5-20(13-18)36-24-15-25(31)30(27(24)33)19-8-6-16-10-11-28-21(16)14-19/h3-14,24,28H,15H2,1-2H3,(H,29,32)
InChIKeyYPWQZZYOOKGJMM-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]-2,6-dimethoxybenzamide
CID 19058383
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
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169032
1-(1H-indol-6-yl)-3-phenylsulfanylpyrrolidine-2,5-dione
CID 19058537
3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione
CID 19058603
N-(3-methylsulfanylphenyl)-1H-indole-6-carboxamide
CID 39709233
N-(3-fluoro-4-methoxyphenyl)-1H-indole-6-carboxamide
CID 60971449
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1H-indole-6-carboxamide
CID 51087336
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-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 19058365) is N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(SC3CC(=O)N(c4ccc5cc[nH]c5c4)C3=O)c2)cc1OC.
What is the InChIKey of N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is YPWQZZYOOKGJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-34-22-9-7-17(12-23(22)35-2)26(32)29-18-4-3-5-20(13-18)36-24-15-25(31)30(27(24)33)19-8-6-16-10-11-28-21(16)14-19/h3-14,24,28H,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]-3,4-dimethoxybenzamide?
N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 19058365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).