3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile

C24H22N4O2 — CID 18382006

IUPAC3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CC3CCN(CCN4C(=O)c5ccccc5C4=O)C3)c2c1
InChIInChI=1S/C24H22N4O2/c25-13-16-5-6-22-21(12-16)18(14-26-22)11-17-7-8-27(15-17)9-10-28-23(29)19-3-1-2-4-20(19)24(28)30/h1-6,12,14,17,26H,7-11,15H2
InChIKeyNVBMKBGUAPOFGC-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.20
Rot. Bonds5

About 3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile

3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile (PubChem CID 18382006) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile
PubChem CID18382006
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CC3CCN(CCN4C(=O)c5ccccc5C4=O)C3)c2c1
InChIInChI=1S/C24H22N4O2/c25-13-16-5-6-22-21(12-16)18(14-26-22)11-17-7-8-27(15-17)9-10-28-23(29)19-3-1-2-4-20(19)24(28)30/h1-6,12,14,17,26H,7-11,15H2
InChIKeyNVBMKBGUAPOFGC-UHFFFAOYSA-N
XLogP3.20
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile (CID 18382006) is 3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CC3CCN(CCN4C(=O)c5ccccc5C4=O)C3)c2c1.
What is the InChIKey of 3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile?
The InChIKey is NVBMKBGUAPOFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c25-13-16-5-6-22-21(12-16)18(14-26-22)11-17-7-8-27(15-17)9-10-28-23(29)19-3-1-2-4-20(19)24(28)30/h1-6,12,14,17,26H,7-11,15H2.
What are the key properties of 3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile?
3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-3-yl]methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 18382006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).