3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid

C29H29FN2O5 — CID 68850831

About 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid

3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid (PubChem CID 68850831) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid
• PubChem CID: 68850831
• Molecular Formula: C29H29FN2O5
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.21
• IUPAC Name: 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid
• SMILES: CC(C)Oc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1C(=O)NC(C)(CO)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C29H29FN2O5/c1-17(2)37-26-9-8-18(19-10-20(28(35)36)12-22(30)11-19)13-24(26)27(34)32-29(3,16-33)14-21-15-31-25-7-5-4-6-23(21)25/h4-13,15,17,31,33H,14,16H2,1-3H3,(H,32,34)(H,35,36)
• InChIKey: DUVUEJZVULZYRP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 111.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid?

The IUPAC name of 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid (CID 68850831) is 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid.

What is the SMILES notation for 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid?

The canonical SMILES for 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid is CC(C)Oc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1C(=O)NC(C)(CO)Cc1c[nH]c2ccccc12.

What is the InChIKey of 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid?

The InChIKey is DUVUEJZVULZYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O5/c1-17(2)37-26-9-8-18(19-10-20(28(35)36)12-22(30)11-19)13-24(26)27(34)32-29(3,16-33)14-21-15-31-25-7-5-4-6-23(21)25/h4-13,15,17,31,33H,14,16H2,1-3H3,(H,32,34)(H,35,36).

What are the key properties of 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid?

3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid has a molecular weight of 504.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid is sourced from PubChem (CID 68850831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).