5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one

C31H26ClNO3 — CID 17077683

About 5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one

5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (PubChem CID 17077683) has the molecular formula C31H26ClNO3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
• PubChem CID: 17077683
• Molecular Formula: C31H26ClNO3
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.16
• IUPAC Name: 5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
• SMILES: O=C(CC1(O)C(=O)N(Cc2cccc3ccccc23)c2ccc(Cl)cc21)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C31H26ClNO3/c32-25-14-15-28-27(17-25)31(36,18-29(34)23-13-12-20-6-1-2-8-22(20)16-23)30(35)33(28)19-24-10-5-9-21-7-3-4-11-26(21)24/h3-5,7,9-17,36H,1-2,6,8,18-19H2
• InChIKey: CZSNTMHUTZSIST-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (CID 17077683) is 5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.

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

The canonical SMILES for 5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is O=C(CC1(O)C(=O)N(Cc2cccc3ccccc23)c2ccc(Cl)cc21)c1ccc2c(c1)CCCC2.

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

The InChIKey is CZSNTMHUTZSIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClNO3/c32-25-14-15-28-27(17-25)31(36,18-29(34)23-13-12-20-6-1-2-8-22(20)16-23)30(35)33(28)19-24-10-5-9-21-7-3-4-11-26(21)24/h3-5,7,9-17,36H,1-2,6,8,18-19H2.

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

5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one has a molecular weight of 496.01 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is sourced from PubChem (CID 17077683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).