N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide

C28H29ClFN3O — CID 139442679

About N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide (PubChem CID 139442679) has the molecular formula C28H29ClFN3O and a molecular weight of 478.01 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide
• PubChem CID: 139442679
• Molecular Formula: C28H29ClFN3O
• Molecular Weight: 478.01 g/mol
• Exact Mass: 477.20
• IUPAC Name: N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide
• SMILES: Cc1ccc2ncc(C3CCCC(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)CCC3)cc2c1
• InChI: InChI=1S/C28H29ClFN3O/c1-17-8-9-26-20(10-17)11-21(14-31-26)18-4-2-6-19(7-3-5-18)28(34)33-15-22-12-23-24(29)16-32-27(23)13-25(22)30/h8-14,16,18-19,32H,2-7,15H2,1H3,(H,33,34)
• InChIKey: FLOLCSJUJWSRBN-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.01
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide?

The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide (CID 139442679) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide.

What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide?

The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide is Cc1ccc2ncc(C3CCCC(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)CCC3)cc2c1.

What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide?

The InChIKey is FLOLCSJUJWSRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O/c1-17-8-9-26-20(10-17)11-21(14-31-26)18-4-2-6-19(7-3-5-18)28(34)33-15-22-12-23-24(29)16-32-27(23)13-25(22)30/h8-14,16,18-19,32H,2-7,15H2,1H3,(H,33,34).

What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide?

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide has a molecular weight of 478.01 g/mol, XLogP of 7.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-(6-methylquinolin-3-yl)cyclooctane-1-carboxamide is sourced from PubChem (CID 139442679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).