5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid

C17H14F3N3O5 — CID 10408485

IUPAC5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(Nc3ccncc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13N3O3.C2HF3O2/c1-21-10-2-3-12-11(8-10)13(14(18-12)15(19)20)17-9-4-6-16-7-5-9;3-2(4,5)1(6)7/h2-8,18H,1H3,(H,16,17)(H,19,20);(H,6,7)
InChIKeyWZUORBRFBNVYIM-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.65
Rot. Bonds4

About 5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid

5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 10408485) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is 5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID10408485
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC Name5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(Nc3ccncc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13N3O3.C2HF3O2/c1-21-10-2-3-12-11(8-10)13(14(18-12)15(19)20)17-9-4-6-16-7-5-9;3-2(4,5)1(6)7/h2-8,18H,1H3,(H,16,17)(H,19,20);(H,6,7)
InChIKeyWZUORBRFBNVYIM-UHFFFAOYSA-N
XLogP3.65
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Abecarnil
CID 65914
methyl 4-ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylate
CID 104999
Ethyl 4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 121926
Ethyl 4-methyl-5-(1-methylethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 115210
4-Ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylic acid methyl ester hydrochloride
CID 45261899
5-Methoxy-3-(2-nitro-benzoylamino)-1H-indole-2-carboxylic acid
CID 3470599
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid
CID 164946664
Lycogarubin B
CID 11441783
6-Propoxy-4-(methoxymethyl)-beta-carboline-3-carboxylic acid ethyl ester
CID 131889
6-Methoxy-4-methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041788
4-Ethyl-6,7-dimethoxy-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13141156
6-Hydroxy-4-methoxymethyl-beta-carboline-3-carboxylic acid ethyl ester
CID 13392775

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 10408485) is 5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid is COc1ccc2[nH]c(C(=O)O)c(Nc3ccncc3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WZUORBRFBNVYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3.C2HF3O2/c1-21-10-2-3-12-11(8-10)13(14(18-12)15(19)20)17-9-4-6-16-7-5-9;3-2(4,5)1(6)7/h2-8,18H,1H3,(H,16,17)(H,19,20);(H,6,7).
What are the key properties of 5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid?
5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 397.31 g/mol, XLogP of 3.65, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(pyridin-4-ylamino)-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10408485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).