(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid

C59H56Cl2F2N10O3 — CID 157337914

About (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 157337914) has the molecular formula C59H56Cl2F2N10O3 and a molecular weight of 1062.07 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-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid
• PubChem CID: 157337914
• Molecular Formula: C59H56Cl2F2N10O3
• Molecular Weight: 1062.07 g/mol
• Exact Mass: 1060.39
• IUPAC Name: (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid
• SMILES: C.NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(N4CCCC4)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(N4CCCC4)cc3c2)c1
• InChI: InChI=1S/C29H25ClFN5O.C20H19N3O2.C9H8ClFN2.CH4/c30-25-17-34-28-14-26(31)21(13-24(25)28)15-35-29(37)19-5-6-32-22(11-19)10-18-3-4-27-20(9-18)12-23(16-33-27)36-7-1-2-8-36;24-20(25)15-5-6-21-17(11-15)10-14-3-4-19-16(9-14)12-18(13-22-19)23-7-1-2-8-23;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;/h3-6,9,11-14,16-17,34H,1-2,7-8,10,15H2,(H,35,37);3-6,9,11-13H,1-2,7-8,10H2,(H,24,25);1-2,4,13H,3,12H2;1H4
• InChIKey: BGBCRRVAGPLGJB-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 182.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.07
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

The IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid (CID 157337914) is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid.

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-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

The canonical SMILES for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid is C.NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(N4CCCC4)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(N4CCCC4)cc3c2)c1.

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-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

The InChIKey is BGBCRRVAGPLGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN5O.C20H19N3O2.C9H8ClFN2.CH4/c30-25-17-34-28-14-26(31)21(13-24(25)28)15-35-29(37)19-5-6-32-22(11-19)10-18-3-4-27-20(9-18)12-23(16-33-27)36-7-1-2-8-36;24-20(25)15-5-6-21-17(11-15)10-14-3-4-19-16(9-14)12-18(13-22-19)23-7-1-2-8-23;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;/h3-6,9,11-14,16-17,34H,1-2,7-8,10,15H2,(H,35,37);3-6,9,11-13H,1-2,7-8,10H2,(H,24,25);1-2,4,13H,3,12H2;1H4.

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-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid has a molecular weight of 1062.07 g/mol, XLogP of 12.60, 11 rotatable bonds, 5 hydrogen bond donors, and 9 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-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;2-[(3-pyrrolidin-1-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 157337914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).