3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile

C24H18N4O3 — CID 15513678

IUPAC3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile
SMILESCOc1ccc2c(c1)c(C1=C(c3cn(C)c4cc(C#N)ccc34)C(=O)NC1=O)cn2C
InChIInChI=1S/C24H18N4O3/c1-27-12-18(16-9-14(31-3)5-7-19(16)27)22-21(23(29)26-24(22)30)17-11-28(2)20-8-13(10-25)4-6-15(17)20/h4-9,11-12H,1-3H3,(H,26,29,30)
InChIKeyLZSBOPVYAUOKQD-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.12
Rot. Bonds3

About 3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile

3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile (PubChem CID 15513678) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile
PubChem CID15513678
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile
SMILESCOc1ccc2c(c1)c(C1=C(c3cn(C)c4cc(C#N)ccc34)C(=O)NC1=O)cn2C
InChIInChI=1S/C24H18N4O3/c1-27-12-18(16-9-14(31-3)5-7-19(16)27)22-21(23(29)26-24(22)30)17-11-28(2)20-8-13(10-25)4-6-15(17)20/h4-9,11-12H,1-3H3,(H,26,29,30)
InChIKeyLZSBOPVYAUOKQD-UHFFFAOYSA-N
XLogP3.12
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile?
The IUPAC name of 3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile (CID 15513678) is 3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile.
What is the SMILES notation for 3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile?
The canonical SMILES for 3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile is COc1ccc2c(c1)c(C1=C(c3cn(C)c4cc(C#N)ccc34)C(=O)NC1=O)cn2C.
What is the InChIKey of 3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile?
The InChIKey is LZSBOPVYAUOKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c1-27-12-18(16-9-14(31-3)5-7-19(16)27)22-21(23(29)26-24(22)30)17-11-28(2)20-8-13(10-25)4-6-15(17)20/h4-9,11-12H,1-3H3,(H,26,29,30).
What are the key properties of 3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile?
3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile has a molecular weight of 410.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methoxy-1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindole-6-carbonitrile is sourced from PubChem (CID 15513678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).