N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide

C25H22FN5O3 — CID 68583992

IUPACN-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide
SMILESO=C(NC(C(=O)C(=O)c1c[nH]c2c(-c3ccn[nH]3)ccc(F)c12)C1CCNC1)c1ccccc1
InChIInChI=1S/C25H22FN5O3/c26-18-7-6-16(19-9-11-29-31-19)22-20(18)17(13-28-22)23(32)24(33)21(15-8-10-27-12-15)30-25(34)14-4-2-1-3-5-14/h1-7,9,11,13,15,21,27-28H,8,10,12H2,(H,29,31)(H,30,34)
InChIKeyILDACPUWHZSBOK-UHFFFAOYSA-N
MW459.48 g/mol
LogP2.86
Rot. Bonds7

About N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide

N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide (PubChem CID 68583992) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide
PubChem CID68583992
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC NameN-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide
SMILESO=C(NC(C(=O)C(=O)c1c[nH]c2c(-c3ccn[nH]3)ccc(F)c12)C1CCNC1)c1ccccc1
InChIInChI=1S/C25H22FN5O3/c26-18-7-6-16(19-9-11-29-31-19)22-20(18)17(13-28-22)23(32)24(33)21(15-8-10-27-12-15)30-25(34)14-4-2-1-3-5-14/h1-7,9,11,13,15,21,27-28H,8,10,12H2,(H,29,31)(H,30,34)
InChIKeyILDACPUWHZSBOK-UHFFFAOYSA-N
XLogP2.86
TPSA119.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide?
The IUPAC name of N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide (CID 68583992) is N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide.
What is the SMILES notation for N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide?
The canonical SMILES for N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide is O=C(NC(C(=O)C(=O)c1c[nH]c2c(-c3ccn[nH]3)ccc(F)c12)C1CCNC1)c1ccccc1.
What is the InChIKey of N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide?
The InChIKey is ILDACPUWHZSBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c26-18-7-6-16(19-9-11-29-31-19)22-20(18)17(13-28-22)23(32)24(33)21(15-8-10-27-12-15)30-25(34)14-4-2-1-3-5-14/h1-7,9,11,13,15,21,27-28H,8,10,12H2,(H,29,31)(H,30,34).
What are the key properties of N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide?
N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide has a molecular weight of 459.48 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2,3-dioxo-1-pyrrolidin-3-ylpropyl]benzamide is sourced from PubChem (CID 68583992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).