2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane

C45H45BrN6O5 — CID 144618996

IUPAC2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.COc1cccc(-c2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc3ccn(C)c23)c1.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C25H23N3O3.C18H16BrN3O2.C2H6/c1-28-9-8-17-10-19(13-21(23(17)28)16-4-3-5-20(11-16)31-2)27-24-22(25(29)30)12-18(14-26-24)15-6-7-15;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/h3-5,8-15H,6-7H2,1-2H3,(H,26,27)(H,29,30);4-10H,2-3H2,1H3,(H,20,21)(H,23,24);1-2H3
InChIKeyYJLBPYFKQWIVAC-UHFFFAOYSA-N
MW829.80 g/mol
LogP11.25
Rot. Bonds10

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

2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane (PubChem CID 144618996) has the molecular formula C45H45BrN6O5 and a molecular weight of 829.80 g/mol. Its IUPAC name is 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane
PubChem CID144618996
Molecular FormulaC45H45BrN6O5
Molecular Weight829.80 g/mol
Exact Mass828.26
IUPAC Name2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.COc1cccc(-c2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc3ccn(C)c23)c1.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C25H23N3O3.C18H16BrN3O2.C2H6/c1-28-9-8-17-10-19(13-21(23(17)28)16-4-3-5-20(11-16)31-2)27-24-22(25(29)30)12-18(14-26-24)15-6-7-15;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/h3-5,8-15H,6-7H2,1-2H3,(H,26,27)(H,29,30);4-10H,2-3H2,1H3,(H,20,21)(H,23,24);1-2H3
InChIKeyYJLBPYFKQWIVAC-UHFFFAOYSA-N
XLogP11.25
TPSA143.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.80
LogP ≤ 511.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-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;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane?
The IUPAC name of 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane (CID 144618996) is 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane?
The canonical SMILES for 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane is CC.COc1cccc(-c2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc3ccn(C)c23)c1.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;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane?
The InChIKey is YJLBPYFKQWIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3.C18H16BrN3O2.C2H6/c1-28-9-8-17-10-19(13-21(23(17)28)16-4-3-5-20(11-16)31-2)27-24-22(25(29)30)12-18(14-26-24)15-6-7-15;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/h3-5,8-15H,6-7H2,1-2H3,(H,26,27)(H,29,30);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;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane?
2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane has a molecular weight of 829.80 g/mol, XLogP of 11.25, 10 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;5-cyclopropyl-2-[[7-(3-methoxyphenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 144618996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).