2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol

C47H52F4N6O3 — CID 45275252

About 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol

2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol (PubChem CID 45275252) has the molecular formula C47H52F4N6O3 and a molecular weight of 824.96 g/mol. Its IUPAC name is 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol.

Molecular Properties

• Compound Name: 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol
• PubChem CID: 45275252
• Molecular Formula: C47H52F4N6O3
• Molecular Weight: 824.96 g/mol
• Exact Mass: 824.40
• IUPAC Name: 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol
• SMILES: CCCN1CCN(c2ccc(-c3cc4c(C(N)=O)cccc4[nH]3)cc2)CC1.Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1
• InChI: InChI=1S/C25H26F4N2O2.C22H26N4O/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19;1-2-10-25-11-13-26(14-12-25)17-8-6-16(7-9-17)21-15-19-18(22(23)27)4-3-5-20(19)24-21/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3;3-9,15,24H,2,10-14H2,1H3,(H2,23,27)/t24-;/m1./s1
• InChIKey: VYFMMLCMRHKEMU-GJFSDDNBSA-N
• XLogP: 9.16
• TPSA: 119.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.96
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol?

The IUPAC name of 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol (CID 45275252) is 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol.

What is the SMILES notation for 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol?

The canonical SMILES for 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol is CCCN1CCN(c2ccc(-c3cc4c(C(N)=O)cccc4[nH]3)cc2)CC1.Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1.

What is the InChIKey of 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol?

The InChIKey is VYFMMLCMRHKEMU-GJFSDDNBSA-N. The full InChI is InChI=1S/C25H26F4N2O2.C22H26N4O/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19;1-2-10-25-11-13-26(14-12-25)17-8-6-16(7-9-17)21-15-19-18(22(23)27)4-3-5-20(19)24-21/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3;3-9,15,24H,2,10-14H2,1H3,(H2,23,27)/t24-;/m1./s1.

What are the key properties of 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol?

2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol has a molecular weight of 824.96 g/mol, XLogP of 9.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-propylpiperazin-1-yl)phenyl]-1H-indole-4-carboxamide;(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol is sourced from PubChem (CID 45275252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).