2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile

C29H20N4O4 — CID 135031720

IUPAC2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile
SMILESN#Cc1c(C(CCCN2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)[nH]c2ccccc12
InChIInChI=1S/C29H20N4O4/c30-16-22-17-8-5-6-13-23(17)31-25(22)24(33-28(36)20-11-3-4-12-21(20)29(33)37)14-7-15-32-26(34)18-9-1-2-10-19(18)27(32)35/h1-6,8-13,24,31H,7,14-15H2
InChIKeyGVANNJBEMMTUGN-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.45
Rot. Bonds6

About 2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile

2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile (PubChem CID 135031720) has the molecular formula C29H20N4O4 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile
PubChem CID135031720
Molecular FormulaC29H20N4O4
Molecular Weight488.50 g/mol
Exact Mass488.15
IUPAC Name2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile
SMILESN#Cc1c(C(CCCN2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)[nH]c2ccccc12
InChIInChI=1S/C29H20N4O4/c30-16-22-17-8-5-6-13-23(17)31-25(22)24(33-28(36)20-11-3-4-12-21(20)29(33)37)14-7-15-32-26(34)18-9-1-2-10-19(18)27(32)35/h1-6,8-13,24,31H,7,14-15H2
InChIKeyGVANNJBEMMTUGN-UHFFFAOYSA-N
XLogP4.45
TPSA114.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile?
The IUPAC name of 2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile (CID 135031720) is 2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile?
The canonical SMILES for 2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile is N#Cc1c(C(CCCN2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)[nH]c2ccccc12.
What is the InChIKey of 2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile?
The InChIKey is GVANNJBEMMTUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O4/c30-16-22-17-8-5-6-13-23(17)31-25(22)24(33-28(36)20-11-3-4-12-21(20)29(33)37)14-7-15-32-26(34)18-9-1-2-10-19(18)27(32)35/h1-6,8-13,24,31H,7,14-15H2.
What are the key properties of 2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile?
2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile has a molecular weight of 488.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-bis(1,3-dioxoisoindol-2-yl)butyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 135031720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).