4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid

C28H29N3O4 — CID 54670078

About 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid

4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid (PubChem CID 54670078) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid
• PubChem CID: 54670078
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(C(=O)O)cc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
• InChI: InChI=1S/C28H29N3O4/c1-15(2)31-14-17(4)25-22(26(32)29-13-23-16(3)10-18(5)30-27(23)33)11-21(12-24(25)31)19-6-8-20(9-7-19)28(34)35/h6-12,14-15H,13H2,1-5H3,(H,29,32)(H,30,33)(H,34,35)
• InChIKey: JFYQLBPIOVXITO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 104.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid?

The IUPAC name of 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid (CID 54670078) is 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid.

What is the SMILES notation for 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid?

The canonical SMILES for 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(C(=O)O)cc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1.

What is the InChIKey of 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid?

The InChIKey is JFYQLBPIOVXITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-15(2)31-14-17(4)25-22(26(32)29-13-23-16(3)10-18(5)30-27(23)33)11-21(12-24(25)31)19-6-8-20(9-7-19)28(34)35/h6-12,14-15H,13H2,1-5H3,(H,29,32)(H,30,33)(H,34,35).

What are the key properties of 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid?

4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid has a molecular weight of 471.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid is sourced from PubChem (CID 54670078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).