4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

C27H26N4O3 — CID 67536728

IUPAC4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESNC(c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1C(=O)C1CC(=O)c2ccccc21
InChIInChI=1S/C27H26N4O3/c28-25(17-7-9-18(10-8-17)26(33)30-19-11-13-29-14-12-19)23-6-3-15-31(23)27(34)22-16-24(32)21-5-2-1-4-20(21)22/h1-2,4-5,7-14,22-23,25H,3,6,15-16,28H2,(H,29,30,33)
InChIKeyKHIOJOXVUUPNDE-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.69
Rot. Bonds5

About 4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (PubChem CID 67536728) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
PubChem CID67536728
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESNC(c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1C(=O)C1CC(=O)c2ccccc21
InChIInChI=1S/C27H26N4O3/c28-25(17-7-9-18(10-8-17)26(33)30-19-11-13-29-14-12-19)23-6-3-15-31(23)27(34)22-16-24(32)21-5-2-1-4-20(21)22/h1-2,4-5,7-14,22-23,25H,3,6,15-16,28H2,(H,29,30,33)
InChIKeyKHIOJOXVUUPNDE-UHFFFAOYSA-N
XLogP3.69
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (CID 67536728) is 4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is NC(c1ccc(C(=O)Nc2ccncc2)cc1)C1CCCN1C(=O)C1CC(=O)c2ccccc21.
What is the InChIKey of 4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The InChIKey is KHIOJOXVUUPNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c28-25(17-7-9-18(10-8-17)26(33)30-19-11-13-29-14-12-19)23-6-3-15-31(23)27(34)22-16-24(32)21-5-2-1-4-20(21)22/h1-2,4-5,7-14,22-23,25H,3,6,15-16,28H2,(H,29,30,33).
What are the key properties of 4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide has a molecular weight of 454.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 67536728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).