1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole

C39H42N4O2 — CID 54203427

IUPAC1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole
SMILESCc1ccc2c(c1)c(C)c(C)n2C.Cc1ccc2c(c1)c(C1=C(c3c(C)n(C)c4ccc(C)cc34)C(=O)N(C)C1=O)c(C)n2C
InChIInChI=1S/C27H27N3O2.C12H15N/c1-14-8-10-20-18(12-14)22(16(3)28(20)5)24-25(27(32)30(7)26(24)31)23-17(4)29(6)21-11-9-15(2)13-19(21)23;1-8-5-6-12-11(7-8)9(2)10(3)13(12)4/h8-13H,1-7H3;5-7H,1-4H3
InChIKeyPQVHZANHPUVLHZ-UHFFFAOYSA-N
MW598.79 g/mol
LogP7.92
Rot. Bonds2

About 1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole

1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole (PubChem CID 54203427) has the molecular formula C39H42N4O2 and a molecular weight of 598.79 g/mol. Its IUPAC name is 1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole.

Molecular Properties

Compound Name1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole
PubChem CID54203427
Molecular FormulaC39H42N4O2
Molecular Weight598.79 g/mol
Exact Mass598.33
IUPAC Name1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole
SMILESCc1ccc2c(c1)c(C)c(C)n2C.Cc1ccc2c(c1)c(C1=C(c3c(C)n(C)c4ccc(C)cc34)C(=O)N(C)C1=O)c(C)n2C
InChIInChI=1S/C27H27N3O2.C12H15N/c1-14-8-10-20-18(12-14)22(16(3)28(20)5)24-25(27(32)30(7)26(24)31)23-17(4)29(6)21-11-9-15(2)13-19(21)23;1-8-5-6-12-11(7-8)9(2)10(3)13(12)4/h8-13H,1-7H3;5-7H,1-4H3
InChIKeyPQVHZANHPUVLHZ-UHFFFAOYSA-N
XLogP7.92
TPSA52.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole?
The IUPAC name of 1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole (CID 54203427) is 1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole.
What is the SMILES notation for 1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole?
The canonical SMILES for 1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole is Cc1ccc2c(c1)c(C)c(C)n2C.Cc1ccc2c(c1)c(C1=C(c3c(C)n(C)c4ccc(C)cc34)C(=O)N(C)C1=O)c(C)n2C.
What is the InChIKey of 1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole?
The InChIKey is PQVHZANHPUVLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2.C12H15N/c1-14-8-10-20-18(12-14)22(16(3)28(20)5)24-25(27(32)30(7)26(24)31)23-17(4)29(6)21-11-9-15(2)13-19(21)23;1-8-5-6-12-11(7-8)9(2)10(3)13(12)4/h8-13H,1-7H3;5-7H,1-4H3.
What are the key properties of 1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole?
1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole has a molecular weight of 598.79 g/mol, XLogP of 7.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-bis(1,2,5-trimethylindol-3-yl)pyrrole-2,5-dione;1,2,3,5-tetramethylindole is sourced from PubChem (CID 54203427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).