3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide

C20H21N3O2 — CID 24937701

IUPAC3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(c1ccc(CN3CCCC3)cc1)C2
InChIInChI=1S/C20H21N3O2/c21-19(24)17-5-3-4-15-13-23(20(25)18(15)17)16-8-6-14(7-9-16)12-22-10-1-2-11-22/h3-9H,1-2,10-13H2,(H2,21,24)
InChIKeySWTWQXAGHVUABV-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.54
Rot. Bonds4

About 3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide

3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide (PubChem CID 24937701) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide
PubChem CID24937701
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(c1ccc(CN3CCCC3)cc1)C2
InChIInChI=1S/C20H21N3O2/c21-19(24)17-5-3-4-15-13-23(20(25)18(15)17)16-8-6-14(7-9-16)12-22-10-1-2-11-22/h3-9H,1-2,10-13H2,(H2,21,24)
InChIKeySWTWQXAGHVUABV-UHFFFAOYSA-N
XLogP2.54
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide?
The IUPAC name of 3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide (CID 24937701) is 3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide.
What is the SMILES notation for 3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide?
The canonical SMILES for 3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide is NC(=O)c1cccc2c1C(=O)N(c1ccc(CN3CCCC3)cc1)C2.
What is the InChIKey of 3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide?
The InChIKey is SWTWQXAGHVUABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-19(24)17-5-3-4-15-13-23(20(25)18(15)17)16-8-6-14(7-9-16)12-22-10-1-2-11-22/h3-9H,1-2,10-13H2,(H2,21,24).
What are the key properties of 3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide?
3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-isoindole-4-carboxamide is sourced from PubChem (CID 24937701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).