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

C79H57Cl3F3N15O4 — CID 158314390

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

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane (PubChem CID 158314390) has the molecular formula C79H57Cl3F3N15O4 and a molecular weight of 1443.78 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane.

Molecular Properties

• Compound Name: (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
• PubChem CID: 158314390
• Molecular Formula: C79H57Cl3F3N15O4
• Molecular Weight: 1443.78 g/mol
• Exact Mass: 1441.37
• IUPAC Name: (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
• SMILES: C.NCc1cc2c(Cl)c[nH]c2cc1F.[C-]#[N+]c1cnc2ccc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.[C-]#[N+]c1cnc2ccc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.[C-]#[N+]c1cnc2ccc(Cc3cc(C(=O)O)ccn3)cc2c1
• InChI: InChI=1S/2C26H17ClFN5O.C17H11N3O2.C9H8ClFN2.CH4/c2*1-29-20-9-17-6-15(2-3-24(17)31-13-20)7-19-8-16(4-5-30-19)26(34)33-12-18-10-21-22(27)14-32-25(21)11-23(18)28;1-18-15-9-13-6-11(2-3-16(13)20-10-15)7-14-8-12(17(21)22)4-5-19-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;/h2*2-6,8-11,13-14,32H,7,12H2,(H,33,34);2-6,8-10H,7H2,(H,21,22);1-2,4,13H,3,12H2;1H4
• InChIKey: GOBUHTRFXMXGGW-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 259.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.78
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane (CID 158314390) is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane.

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

The canonical SMILES for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane is C.NCc1cc2c(Cl)c[nH]c2cc1F.[C-]#[N+]c1cnc2ccc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.[C-]#[N+]c1cnc2ccc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)cc2c1.[C-]#[N+]c1cnc2ccc(Cc3cc(C(=O)O)ccn3)cc2c1.

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

The InChIKey is GOBUHTRFXMXGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H17ClFN5O.C17H11N3O2.C9H8ClFN2.CH4/c2*1-29-20-9-17-6-15(2-3-24(17)31-13-20)7-19-8-16(4-5-30-19)26(34)33-12-18-10-21-22(27)14-32-25(21)11-23(18)28;1-18-15-9-13-6-11(2-3-16(13)20-10-15)7-14-8-12(17(21)22)4-5-19-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;/h2*2-6,8-11,13-14,32H,7,12H2,(H,33,34);2-6,8-10H,7H2,(H,21,22);1-2,4,13H,3,12H2;1H4.

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

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane has a molecular weight of 1443.78 g/mol, XLogP of 18.48, 14 rotatable bonds, 7 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;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-isocyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane is sourced from PubChem (CID 158314390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).