2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane

C45H42BrN7O4 — CID 144619087

IUPAC2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane
SMILESCC.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C#N)cc3)c21.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C25H20N4O2.C18H16BrN3O2.C2H6/c1-29-9-8-18-10-20(12-21(23(18)29)17-4-2-15(13-26)3-5-17)28-24-22(25(30)31)11-19(14-27-24)16-6-7-16;1-22-5-4-11-6-13(8-15(19)16(11)22)21-17-14(18(23)24)7-12(9-20-17)10-2-3-10;1-2/h2-5,8-12,14,16H,6-7H2,1H3,(H,27,28)(H,30,31);4-10H,2-3H2,1H3,(H,20,21)(H,23,24);1-2H3
InChIKeyDRISIHFBOJEMBI-UHFFFAOYSA-N
MW824.78 g/mol
LogP11.11
Rot. Bonds9

About 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane

2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane (PubChem CID 144619087) has the molecular formula C45H42BrN7O4 and a molecular weight of 824.78 g/mol. Its IUPAC name is 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane
PubChem CID144619087
Molecular FormulaC45H42BrN7O4
Molecular Weight824.78 g/mol
Exact Mass823.25
IUPAC Name2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane
SMILESCC.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C#N)cc3)c21.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C25H20N4O2.C18H16BrN3O2.C2H6/c1-29-9-8-18-10-20(12-21(23(18)29)17-4-2-15(13-26)3-5-17)28-24-22(25(30)31)11-19(14-27-24)16-6-7-16;1-22-5-4-11-6-13(8-15(19)16(11)22)21-17-14(18(23)24)7-12(9-20-17)10-2-3-10;1-2/h2-5,8-12,14,16H,6-7H2,1H3,(H,27,28)(H,30,31);4-10H,2-3H2,1H3,(H,20,21)(H,23,24);1-2H3
InChIKeyDRISIHFBOJEMBI-UHFFFAOYSA-N
XLogP11.11
TPSA158.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.78
LogP ≤ 511.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane?
The IUPAC name of 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane (CID 144619087) is 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane?
The canonical SMILES for 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane is CC.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C#N)cc3)c21.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21.
What is the InChIKey of 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane?
The InChIKey is DRISIHFBOJEMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2.C18H16BrN3O2.C2H6/c1-29-9-8-18-10-20(12-21(23(18)29)17-4-2-15(13-26)3-5-17)28-24-22(25(30)31)11-19(14-27-24)16-6-7-16;1-22-5-4-11-6-13(8-15(19)16(11)22)21-17-14(18(23)24)7-12(9-20-17)10-2-3-10;1-2/h2-5,8-12,14,16H,6-7H2,1H3,(H,27,28)(H,30,31);4-10H,2-3H2,1H3,(H,20,21)(H,23,24);1-2H3.
What are the key properties of 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane?
2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane has a molecular weight of 824.78 g/mol, XLogP of 11.11, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;2-[[7-(4-cyanophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 144619087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).