N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide

C35H33N3O4 — CID 168806687

About N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide

N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide (PubChem CID 168806687) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide
• PubChem CID: 168806687
• Molecular Formula: C35H33N3O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.25
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)c2coc3ccccc23)C(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c2cccnc2)cc1
• InChI: InChI=1S/C35H33N3O4/c1-35(2,3)24-14-16-25(17-15-24)38(34(41)28-21-42-30-13-7-6-12-27(28)30)32(23-10-8-18-36-20-23)33(40)37-31-26-11-5-4-9-22(26)19-29(31)39/h4-18,20-21,29,31-32,39H,19H2,1-3H3,(H,37,40)/t29-,31+,32?/m0/s1
• InChIKey: PMAURRNTWOCITK-SPZQRESQSA-N
• XLogP: 6.29
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide (CID 168806687) is N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2coc3ccccc23)C(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c2cccnc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide?

The InChIKey is PMAURRNTWOCITK-SPZQRESQSA-N. The full InChI is InChI=1S/C35H33N3O4/c1-35(2,3)24-14-16-25(17-15-24)38(34(41)28-21-42-30-13-7-6-12-27(28)30)32(23-10-8-18-36-20-23)33(40)37-31-26-11-5-4-9-22(26)19-29(31)39/h4-18,20-21,29,31-32,39H,19H2,1-3H3,(H,37,40)/t29-,31+,32?/m0/s1.

What are the key properties of N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide?

N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 168806687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).