4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile

C25H20N4O2 — CID 67598118

IUPAC4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile
SMILESCn1cc(C2=C(c3cc4ccccc4[nH]3)C(=O)N(CCCC#N)C2=O)c2ccccc21
InChIInChI=1S/C25H20N4O2/c1-28-15-18(17-9-3-5-11-21(17)28)22-23(20-14-16-8-2-4-10-19(16)27-20)25(31)29(24(22)30)13-7-6-12-26/h2-5,8-11,14-15,27H,6-7,13H2,1H3
InChIKeyZPEQUVJEIOZTHU-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.24
Rot. Bonds5

About 4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile

4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile (PubChem CID 67598118) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile
PubChem CID67598118
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile
SMILESCn1cc(C2=C(c3cc4ccccc4[nH]3)C(=O)N(CCCC#N)C2=O)c2ccccc21
InChIInChI=1S/C25H20N4O2/c1-28-15-18(17-9-3-5-11-21(17)28)22-23(20-14-16-8-2-4-10-19(16)27-20)25(31)29(24(22)30)13-7-6-12-26/h2-5,8-11,14-15,27H,6-7,13H2,1H3
InChIKeyZPEQUVJEIOZTHU-UHFFFAOYSA-N
XLogP4.24
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile?
The IUPAC name of 4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile (CID 67598118) is 4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile?
The canonical SMILES for 4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile is Cn1cc(C2=C(c3cc4ccccc4[nH]3)C(=O)N(CCCC#N)C2=O)c2ccccc21.
What is the InChIKey of 4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile?
The InChIKey is ZPEQUVJEIOZTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-28-15-18(17-9-3-5-11-21(17)28)22-23(20-14-16-8-2-4-10-19(16)27-20)25(31)29(24(22)30)13-7-6-12-26/h2-5,8-11,14-15,27H,6-7,13H2,1H3.
What are the key properties of 4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile?
4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile has a molecular weight of 408.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-indol-2-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]butanenitrile is sourced from PubChem (CID 67598118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).