1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C30H30F6N4O6 — CID 117077844

IUPAC1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4ccncc4)cc3n2CCN(C)C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N4O2.2C2HF3O2/c1-29(2)13-14-30-24-16-21(20-9-11-27-12-10-20)7-8-22(24)17-25(30)26(31)28-18-19-5-4-6-23(15-19)32-3;2*3-2(4,5)1(6)7/h4-12,15-17H,13-14,18H2,1-3H3,(H,28,31);2*(H,6,7)
InChIKeyXEQCGEDPSYNYJD-UHFFFAOYSA-N
MW656.58 g/mol
LogP5.47
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077844) has the molecular formula C30H30F6N4O6 and a molecular weight of 656.58 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117077844
Molecular FormulaC30H30F6N4O6
Molecular Weight656.58 g/mol
Exact Mass656.21
IUPAC Name1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4ccncc4)cc3n2CCN(C)C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N4O2.2C2HF3O2/c1-29(2)13-14-30-24-16-21(20-9-11-27-12-10-20)7-8-22(24)17-25(30)26(31)28-18-19-5-4-6-23(15-19)32-3;2*3-2(4,5)1(6)7/h4-12,15-17H,13-14,18H2,1-3H3,(H,28,31);2*(H,6,7)
InChIKeyXEQCGEDPSYNYJD-UHFFFAOYSA-N
XLogP5.47
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.58
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide
CID 52935713
1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 53149854
1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 117078336
N-[(4-methoxyphenyl)methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 170951274
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077597
6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 117077677
N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527388
ethane;2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]acetamide
CID 143097704
1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)indole-2-carboxamide
CID 71700512
3-ethyl-N-[(3-methoxyphenyl)methyl]-5-naphthalen-2-yl-2-phenylimidazole-4-carboxamide
CID 143076269
2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 154884880
N-[(3-methoxyphenyl)methyl]-1-methylindazole-3-carboxamide
CID 71822195

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077844) is 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CNC(=O)c2cc3ccc(-c4ccncc4)cc3n2CCN(C)C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XEQCGEDPSYNYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2.2C2HF3O2/c1-29(2)13-14-30-24-16-21(20-9-11-27-12-10-20)7-8-22(24)17-25(30)26(31)28-18-19-5-4-6-23(15-19)32-3;2*3-2(4,5)1(6)7/h4-12,15-17H,13-14,18H2,1-3H3,(H,28,31);2*(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 656.58 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylindole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).