(6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate

C₈₄H₈₁F₃N₁₂O₁₀S₃ — CID 157400454

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

(6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate (PubChem CID 157400454) has the molecular formula C₈₄H₈₁F₃N₁₂O₁₀S₃ and a molecular weight of 1571.84 g/mol. Its IUPAC name is (6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: (6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate
• PubChem CID: 157400454
• Molecular Formula: C₈₄H₈₁F₃N₁₂O₁₀S₃
• Molecular Weight: 1571.84 g/mol
• Exact Mass: 1570.53
• IUPAC Name: (6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate
• SMILES: C.C.COC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(C)cc3c2)c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5cc[nH]c5cc4F)ccn3)cc2c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5cc[nH]c5cc4F)ccn3)cc2c1.NCc1cc2cc[nH]c2cc1F
• InChI: InChI=1S/2C27H23FN4O3S.C19H18N2O4S.C9H9FN2.2CH4/c2*1-16-7-20-8-17(10-25(36(2,34)35)26(20)31-14-16)9-22-12-19(4-5-29-22)27(33)32-15-21-11-18-3-6-30-24(18)13-23(21)28;1-12-6-15-7-13(9-17(26(3,23)24)18(15)21-11-12)8-16-10-14(4-5-20-16)19(22)25-2;10-8-4-9-6(1-2-12-9)3-7(8)5-11;;/h2*3-8,10-14,30H,9,15H2,1-2H3,(H,32,33);4-7,9-11H,8H2,1-3H3;1-4,12H,5,11H2;2*1H4
• InChIKey: BNCABJVWAMCVSB-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 337.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1571.84
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of (6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate (CID 157400454) is (6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate.

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

The canonical SMILES for (6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate is C.C.COC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(C)cc3c2)c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5cc[nH]c5cc4F)ccn3)cc2c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4cc5cc[nH]c5cc4F)ccn3)cc2c1.NCc1cc2cc[nH]c2cc1F.

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

The InChIKey is BNCABJVWAMCVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H23FN4O3S.C19H18N2O4S.C9H9FN2.2CH4/c2*1-16-7-20-8-17(10-25(36(2,34)35)26(20)31-14-16)9-22-12-19(4-5-29-22)27(33)32-15-21-11-18-3-6-30-24(18)13-23(21)28;1-12-6-15-7-13(9-17(26(3,23)24)18(15)21-11-12)8-16-10-14(4-5-20-16)19(22)25-2;10-8-4-9-6(1-2-12-9)3-7(8)5-11;;/h2*3-8,10-14,30H,9,15H2,1-2H3,(H,32,33);4-7,9-11H,8H2,1-3H3;1-4,12H,5,11H2;2*1H4.

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

(6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate has a molecular weight of 1571.84 g/mol, XLogP of 14.72, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(3-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 157400454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157400454 — identifiers, structure, computed properties (public domain)

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