(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one

C27H25ClFNO3 — CID 1425891

About (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one

(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 1425891) has the molecular formula C27H25ClFNO3 and a molecular weight of 465.95 g/mol. Its IUPAC name is (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

• Compound Name: (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one
• PubChem CID: 1425891
• Molecular Formula: C27H25ClFNO3
• Molecular Weight: 465.95 g/mol
• Exact Mass: 465.15
• IUPAC Name: (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one
• SMILES: CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1
• InChI: InChI=1S/C27H25ClFNO3/c1-26(2,3)18-13-11-17(12-14-18)24(31)15-27(33)20-7-4-5-10-23(20)30(25(27)32)16-19-21(28)8-6-9-22(19)29/h4-14,33H,15-16H2,1-3H3/t27-/m1/s1
• InChIKey: HFVZWKNWOCBJCS-HHHXNRCGSA-N
• XLogP: 5.78
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.95
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one?

The IUPAC name of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one (CID 1425891) is (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one.

What is the SMILES notation for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one?

The canonical SMILES for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one is CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1.

What is the InChIKey of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one?

The InChIKey is HFVZWKNWOCBJCS-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H25ClFNO3/c1-26(2,3)18-13-11-17(12-14-18)24(31)15-27(33)20-7-4-5-10-23(20)30(25(27)32)16-19-21(28)8-6-9-22(19)29/h4-14,33H,15-16H2,1-3H3/t27-/m1/s1.

What are the key properties of (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one?

(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 465.95 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 1425891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).