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

C84H78Cl3F3N12O4 — CID 157154634

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

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate (PubChem CID 157154634) has the molecular formula C84H78Cl3F3N12O4 and a molecular weight of 1482.98 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-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate.

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-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate
• PubChem CID: 157154634
• Molecular Formula: C84H78Cl3F3N12O4
• Molecular Weight: 1482.98 g/mol
• Exact Mass: 1480.53
• IUPAC Name: (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate
• SMILES: C.C.CCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1.CCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1.CCc1ccc2cc(Cc3cc(C(=O)OC)ccn3)ccc2n1.NCc1cc2c(Cl)c[nH]c2cc1F
• InChI: InChI=1S/2C27H22ClFN4O.C19H18N2O2.C9H8ClFN2.2CH4/c2*1-2-20-5-4-17-9-16(3-6-25(17)33-20)10-21-11-18(7-8-30-21)27(34)32-14-19-12-22-23(28)15-31-26(22)13-24(19)29;1-3-16-6-5-14-10-13(4-7-18(14)21-16)11-17-12-15(8-9-20-17)19(22)23-2;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;;/h2*3-9,11-13,15,31H,2,10,14H2,1H3,(H,32,34);4-10,12H,3,11H2,1-2H3;1-2,4,13H,3,12H2;2*1H4
• InChIKey: ALQXPGLCQZFEJJ-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 235.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1482.98
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate?

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-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate (CID 157154634) is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate.

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-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate?

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-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate is C.C.CCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1.CCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1.CCc1ccc2cc(Cc3cc(C(=O)OC)ccn3)ccc2n1.NCc1cc2c(Cl)c[nH]c2cc1F.

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-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate?

The InChIKey is ALQXPGLCQZFEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H22ClFN4O.C19H18N2O2.C9H8ClFN2.2CH4/c2*1-2-20-5-4-17-9-16(3-6-25(17)33-20)10-21-11-18(7-8-30-21)27(34)32-14-19-12-22-23(28)15-31-26(22)13-24(19)29;1-3-16-6-5-14-10-13(4-7-18(14)21-16)11-17-12-15(8-9-20-17)19(22)23-2;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;;/h2*3-9,11-13,15,31H,2,10,14H2,1H3,(H,32,34);4-10,12H,3,11H2,1-2H3;1-2,4,13H,3,12H2;2*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-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate?

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate has a molecular weight of 1482.98 g/mol, XLogP of 19.23, 17 rotatable bonds, 6 hydrogen bond donors, and 11 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-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxamide);methane;methyl 2-[(2-ethylquinolin-6-yl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 157154634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).