(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate

C55H42Cl2F2N10O3 — CID 159121677

About (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate (PubChem CID 159121677) has the molecular formula C55H42Cl2F2N10O3 and a molecular weight of 999.91 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate
• PubChem CID: 159121677
• Molecular Formula: C55H42Cl2F2N10O3
• Molecular Weight: 999.91 g/mol
• Exact Mass: 998.28
• IUPAC Name: (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(C)cc3c2)c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.NCc1cc2c(Cl)c[nH]c2cc1F
• InChI: InChI=1S/C27H19ClFN5O.C19H15N3O2.C9H8ClFN2/c1-15-4-18-5-16(6-19(11-30)26(18)33-12-15)7-21-8-17(2-3-31-21)27(35)34-13-20-9-22-23(28)14-32-25(22)10-24(20)29;1-12-5-15-6-13(7-16(10-20)18(15)22-11-12)8-17-9-14(3-4-21-17)19(23)24-2;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h2-6,8-10,12,14,32H,7,13H2,1H3,(H,34,35);3-7,9,11H,8H2,1-2H3;1-2,4,13H,3,12H2
• InChIKey: KFTQERAFJZPLCX-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 212.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.91
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate?

The IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate (CID 159121677) is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate.

What is the SMILES notation for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate?

The canonical SMILES for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(C)cc3c2)c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.NCc1cc2c(Cl)c[nH]c2cc1F.

What is the InChIKey of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate?

The InChIKey is KFTQERAFJZPLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN5O.C19H15N3O2.C9H8ClFN2/c1-15-4-18-5-16(6-19(11-30)26(18)33-12-15)7-21-8-17(2-3-31-21)27(35)34-13-20-9-22-23(28)14-32-25(22)10-24(20)29;1-12-5-15-6-13(7-16(10-20)18(15)22-11-12)8-17-9-14(3-4-21-17)19(23)24-2;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h2-6,8-10,12,14,32H,7,13H2,1H3,(H,34,35);3-7,9,11H,8H2,1-2H3;1-2,4,13H,3,12H2.

What are the key properties of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate?

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate has a molecular weight of 999.91 g/mol, XLogP of 11.21, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 159121677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).