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

C27H23BrClNO3 — CID 98168719

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

(3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (PubChem CID 98168719) has the molecular formula C27H23BrClNO3 and a molecular weight of 524.84 g/mol. Its IUPAC name is (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.

Molecular Properties

• Compound Name: (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
• PubChem CID: 98168719
• Molecular Formula: C27H23BrClNO3
• Molecular Weight: 524.84 g/mol
• Exact Mass: 523.05
• IUPAC Name: (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
• SMILES: O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C27H23BrClNO3/c28-21-11-12-24-22(14-21)27(33,26(32)30(24)16-20-7-3-4-8-23(20)29)15-25(31)19-10-9-17-5-1-2-6-18(17)13-19/h3-4,7-14,33H,1-2,5-6,15-16H2/t27-/m1/s1
• InChIKey: USVCJMKGUUEVTM-HHHXNRCGSA-N
• XLogP: 5.99
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.84
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (CID 98168719) is (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.

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

The canonical SMILES for (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1ccc2c(c1)CCCC2.

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

The InChIKey is USVCJMKGUUEVTM-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H23BrClNO3/c28-21-11-12-24-22(14-21)27(33,26(32)30(24)16-20-7-3-4-8-23(20)29)15-25(31)19-10-9-17-5-1-2-6-18(17)13-19/h3-4,7-14,33H,1-2,5-6,15-16H2/t27-/m1/s1.

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

(3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one has a molecular weight of 524.84 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is sourced from PubChem (CID 98168719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).