N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide

C30H34F3N7O3 — CID 23540392

IUPACN-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(CN(C)C)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C
InChIInChI=1S/C30H34F3N7O3/c1-37(2)18-20-15-21(30(31,32)33)17-22(27(20)42-5)35-28(41)23-16-19-7-6-8-24(26(19)39(23)4)43-25-9-10-34-29(36-25)40-13-11-38(3)12-14-40/h6-10,15-17H,11-14,18H2,1-5H3,(H,35,41)
InChIKeyLXPHAZMHVSPOIJ-UHFFFAOYSA-N
MW597.64 g/mol
LogP4.85
Rot. Bonds8

About N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide

N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 23540392) has the molecular formula C30H34F3N7O3 and a molecular weight of 597.64 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID23540392
Molecular FormulaC30H34F3N7O3
Molecular Weight597.64 g/mol
Exact Mass597.27
IUPAC NameN-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(CN(C)C)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C
InChIInChI=1S/C30H34F3N7O3/c1-37(2)18-20-15-21(30(31,32)33)17-22(27(20)42-5)35-28(41)23-16-19-7-6-8-24(26(19)39(23)4)43-25-9-10-34-29(36-25)40-13-11-38(3)12-14-40/h6-10,15-17H,11-14,18H2,1-5H3,(H,35,41)
InChIKeyLXPHAZMHVSPOIJ-UHFFFAOYSA-N
XLogP4.85
TPSA87.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 23540392) is N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is COc1c(CN(C)C)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is LXPHAZMHVSPOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O3/c1-37(2)18-20-15-21(30(31,32)33)17-22(27(20)42-5)35-28(41)23-16-19-7-6-8-24(26(19)39(23)4)43-25-9-10-34-29(36-25)40-13-11-38(3)12-14-40/h6-10,15-17H,11-14,18H2,1-5H3,(H,35,41).
What are the key properties of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 597.64 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 23540392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).