7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline

C32H39F3N6O4 — CID 162622377

IUPAC7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCN(C)Cc1cc(Oc2cccc3cc(C(=O)O)n(C)c23)ccn1.COc1c(N)cc(C(F)(F)F)cc1CN1CCN(C)CC1
InChIInChI=1S/C18H19N3O3.C14H20F3N3O/c1-20(2)11-13-10-14(7-8-19-13)24-16-6-4-5-12-9-15(18(22)23)21(3)17(12)16;1-19-3-5-20(6-4-19)9-10-7-11(14(15,16)17)8-12(18)13(10)21-2/h4-10H,11H2,1-3H3,(H,22,23);7-8H,3-6,9,18H2,1-2H3
InChIKeyLUOLHLVVHWGNJI-UHFFFAOYSA-N
MW628.70 g/mol
LogP5.17
Rot. Bonds8

About 7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline

7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 162622377) has the molecular formula C32H39F3N6O4 and a molecular weight of 628.70 g/mol. Its IUPAC name is 7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID162622377
Molecular FormulaC32H39F3N6O4
Molecular Weight628.70 g/mol
Exact Mass628.30
IUPAC Name7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCN(C)Cc1cc(Oc2cccc3cc(C(=O)O)n(C)c23)ccn1.COc1c(N)cc(C(F)(F)F)cc1CN1CCN(C)CC1
InChIInChI=1S/C18H19N3O3.C14H20F3N3O/c1-20(2)11-13-10-14(7-8-19-13)24-16-6-4-5-12-9-15(18(22)23)21(3)17(12)16;1-19-3-5-20(6-4-19)9-10-7-11(14(15,16)17)8-12(18)13(10)21-2/h4-10H,11H2,1-3H3,(H,22,23);7-8H,3-6,9,18H2,1-2H3
InChIKeyLUOLHLVVHWGNJI-UHFFFAOYSA-N
XLogP5.17
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline (CID 162622377) is 7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline is CN(C)Cc1cc(Oc2cccc3cc(C(=O)O)n(C)c23)ccn1.COc1c(N)cc(C(F)(F)F)cc1CN1CCN(C)CC1.
What is the InChIKey of 7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is LUOLHLVVHWGNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.C14H20F3N3O/c1-20(2)11-13-10-14(7-8-19-13)24-16-6-4-5-12-9-15(18(22)23)21(3)17(12)16;1-19-3-5-20(6-4-19)9-10-7-11(14(15,16)17)8-12(18)13(10)21-2/h4-10H,11H2,1-3H3,(H,22,23);7-8H,3-6,9,18H2,1-2H3.
What are the key properties of 7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 628.70 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid;2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 162622377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).