2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid

C45H38BrF3N4O4 — CID 158890917

IUPAC2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESCn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c21.Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C26H21F3N2O2.C19H17BrN2O2/c1-31-9-8-18-10-15(12-23-22(25(32)33)13-19(14-30-23)16-2-3-16)11-21(24(18)31)17-4-6-20(7-5-17)26(27,28)29;1-22-5-4-13-6-11(7-16(20)18(13)22)8-17-15(19(23)24)9-14(10-21-17)12-2-3-12/h4-11,13-14,16H,2-3,12H2,1H3,(H,32,33);4-7,9-10,12H,2-3,8H2,1H3,(H,23,24)
InChIKeyJEFMIWOBBQFJES-UHFFFAOYSA-N
MW835.72 g/mol
LogP10.93
Rot. Bonds9

About 2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid

2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 158890917) has the molecular formula C45H38BrF3N4O4 and a molecular weight of 835.72 g/mol. Its IUPAC name is 2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
PubChem CID158890917
Molecular FormulaC45H38BrF3N4O4
Molecular Weight835.72 g/mol
Exact Mass834.20
IUPAC Name2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESCn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c21.Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C26H21F3N2O2.C19H17BrN2O2/c1-31-9-8-18-10-15(12-23-22(25(32)33)13-19(14-30-23)16-2-3-16)11-21(24(18)31)17-4-6-20(7-5-17)26(27,28)29;1-22-5-4-13-6-11(7-16(20)18(13)22)8-17-15(19(23)24)9-14(10-21-17)12-2-3-12/h4-11,13-14,16H,2-3,12H2,1H3,(H,32,33);4-7,9-10,12H,2-3,8H2,1H3,(H,23,24)
InChIKeyJEFMIWOBBQFJES-UHFFFAOYSA-N
XLogP10.93
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.72
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-Cyclopropyl-2-[3-[7-(2,4-difluorophenyl)-1-methylindol-5-yl]propyl]pyridine-3-carboxylic acid
CID 144618968
5-Cyclopropyl-2-[3-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]propyl]pyridine-3-carboxylic acid
CID 144618997
2-[(7-Bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[2-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane
CID 144619095
2-(4-Carboxyphenyl)-1-(4-propan-2-ylphenyl)-5-[5-(trifluoromethyl)pyridin-2-yl]indole-3-carboxylic acid
CID 152119231
2-[(1-Benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid
CID 157290367
Butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate;5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 158158924
2-[(7-Bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 158358452
5-Cyclopropyl-2-[[7-(2-fluorophenyl)-1-methylindol-5-yl]methyl]pyridine-3-carboxylic acid
CID 158388923
5-Cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 158572787
2-[(1-benzylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;2-[(1-benzylindol-5-yl)methyl]-5-cyclopropyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide
CID 158994714
2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone
CID 160196637
7-Bromo-5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole;5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxylic acid
CID 161655212

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid (CID 158890917) is 2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c21.Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21.
What is the InChIKey of 2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is JEFMIWOBBQFJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2.C19H17BrN2O2/c1-31-9-8-18-10-15(12-23-22(25(32)33)13-19(14-30-23)16-2-3-16)11-21(24(18)31)17-4-6-20(7-5-17)26(27,28)29;1-22-5-4-13-6-11(7-16(20)18(13)22)8-17-15(19(23)24)9-14(10-21-17)12-2-3-12/h4-11,13-14,16H,2-3,12H2,1H3,(H,32,33);4-7,9-10,12H,2-3,8H2,1H3,(H,23,24).
What are the key properties of 2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 835.72 g/mol, XLogP of 10.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158890917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).