3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione

C27H23N3O4S — CID 19058603

IUPAC3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(/C=N/c2ccc(SC3CC(=O)N(c4ccc5cc[nH]c5c4)C3=O)cc2)cc1OC
InChIInChI=1S/C27H23N3O4S/c1-33-23-10-3-17(13-24(23)34-2)16-29-19-5-8-21(9-6-19)35-25-15-26(31)30(27(25)32)20-7-4-18-11-12-28-22(18)14-20/h3-14,16,25,28H,15H2,1-2H3/b29-16+
InChIKeyAGOFKTHYHZLCIW-MUFRIFMGSA-N
MW485.57 g/mol
LogP5.36
Rot. Bonds7

About 3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione

3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione (PubChem CID 19058603) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione
PubChem CID19058603
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(/C=N/c2ccc(SC3CC(=O)N(c4ccc5cc[nH]c5c4)C3=O)cc2)cc1OC
InChIInChI=1S/C27H23N3O4S/c1-33-23-10-3-17(13-24(23)34-2)16-29-19-5-8-21(9-6-19)35-25-15-26(31)30(27(25)32)20-7-4-18-11-12-28-22(18)14-20/h3-14,16,25,28H,15H2,1-2H3/b29-16+
InChIKeyAGOFKTHYHZLCIW-MUFRIFMGSA-N
XLogP5.36
TPSA83.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione (CID 19058603) is 3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione is COc1ccc(/C=N/c2ccc(SC3CC(=O)N(c4ccc5cc[nH]c5c4)C3=O)cc2)cc1OC.
What is the InChIKey of 3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione?
The InChIKey is AGOFKTHYHZLCIW-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-33-23-10-3-17(13-24(23)34-2)16-29-19-5-8-21(9-6-19)35-25-15-26(31)30(27(25)32)20-7-4-18-11-12-28-22(18)14-20/h3-14,16,25,28H,15H2,1-2H3/b29-16+.
What are the key properties of 3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione?
3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione has a molecular weight of 485.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dimethoxyphenyl)methylideneamino]phenyl]sulfanyl-1-(1H-indol-6-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 19058603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).