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

C45H38BrF3N4O5 — CID 158358452

IUPAC2-[(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
SMILESCn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(OC(F)(F)F)cc3)c21.Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C26H21F3N2O3.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)34-26(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)
InChIKeyGTEBULYJKIOQDX-UHFFFAOYSA-N
MW851.72 g/mol
LogP10.81
Rot. Bonds10

About 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

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 (PubChem CID 158358452) has the molecular formula C45H38BrF3N4O5 and a molecular weight of 851.72 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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
PubChem CID158358452
Molecular FormulaC45H38BrF3N4O5
Molecular Weight851.72 g/mol
Exact Mass850.20
IUPAC Name2-[(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
SMILESCn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(OC(F)(F)F)cc3)c21.Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C26H21F3N2O3.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)34-26(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)
InChIKeyGTEBULYJKIOQDX-UHFFFAOYSA-N
XLogP10.81
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.72
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[(7-Bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane
CID 144618912
2-[(7-Bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[3-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane
CID 144618949
2-[[7-Bromo-2-[[2-[5-carboxy-6-[[1-methyl-7-[3-(trifluoromethoxy)phenyl]indol-5-yl]amino]-3-pyridinyl]cyclopropyl]methyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid
CID 153669886
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
5-Cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 158358453
CID 158796073
CID 158796073
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
1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone;5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 160998674
2-[1-Butyl-5-(4-methoxyphenyl)indol-3-yl]-2-oxoacetic acid;1-butyl-5-[4-(trifluoromethyl)phenyl]indole
CID 173114041
5-Cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 160998675
3-[[4-[5-Bromo-1-(3-methoxypropyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid;2-methoxy-5-[[4-[1-(2-propoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 87457021
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

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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid (CID 158358452) is 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.
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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(OC(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-(trifluoromethoxy)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is GTEBULYJKIOQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3.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)34-26(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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 851.72 g/mol, XLogP of 10.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-(trifluoromethoxy)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158358452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).