(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one

C28H27NO3 — CID 1216212

About (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one

(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (PubChem CID 1216212) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
• PubChem CID: 1216212
• Molecular Formula: C28H27NO3
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.20
• IUPAC Name: (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
• SMILES: Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21
• InChI: InChI=1S/C28H27NO3/c1-19-8-2-3-11-23(19)18-29-25-13-7-6-12-24(25)28(32,27(29)31)17-26(30)22-15-14-20-9-4-5-10-21(20)16-22/h2-3,6-8,11-16,32H,4-5,9-10,17-18H2,1H3/t28-/m1/s1
• InChIKey: AXOKOZCVNRSQNA-MUUNZHRXSA-N
• XLogP: 4.88
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

The IUPAC name of (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (CID 1216212) is (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.

What is the SMILES notation for (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

The canonical SMILES for (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21.

What is the InChIKey of (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

The InChIKey is AXOKOZCVNRSQNA-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27NO3/c1-19-8-2-3-11-23(19)18-29-25-13-7-6-12-24(25)28(32,27(29)31)17-26(30)22-15-14-20-9-4-5-10-21(20)16-22/h2-3,6-8,11-16,32H,4-5,9-10,17-18H2,1H3/t28-/m1/s1.

What are the key properties of (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

(3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one has a molecular weight of 425.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is sourced from PubChem (CID 1216212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).