N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide

C28H22ClFN4O2 — CID 118212944

About N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide

N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 118212944) has the molecular formula C28H22ClFN4O2 and a molecular weight of 500.96 g/mol. Its IUPAC name is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 118212944
• Molecular Formula: C28H22ClFN4O2
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.14
• IUPAC Name: N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1
• InChI: InChI=1S/C28H22ClFN4O2/c29-23-16-32-24-9-8-21(27(30)26(23)24)15-33-28(36)22-12-20(13-31-14-22)11-18-4-6-19(7-5-18)17-34-10-2-1-3-25(34)35/h1-10,12-14,16,32H,11,15,17H2,(H,33,36)
• InChIKey: MRRPGMLWNODZAS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide (CID 118212944) is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1ccc2[nH]cc(Cl)c2c1F)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1.

What is the InChIKey of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is MRRPGMLWNODZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O2/c29-23-16-32-24-9-8-21(27(30)26(23)24)15-33-28(36)22-12-20(13-31-14-22)11-18-4-6-19(7-5-18)17-34-10-2-1-3-25(34)35/h1-10,12-14,16,32H,11,15,17H2,(H,33,36).

What are the key properties of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide?

N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 500.96 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 118212944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).