methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate

C42H43BrN4O4 — CID 158017136

IUPACmethyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate
SMILESCCn1cc(Br)c2cc(Cc3ncc(C4CC4)cc3C(=O)OC)ccc21.CCn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)OC)ccc21
InChIInChI=1S/C21H21BrN2O2.C21H22N2O2/c1-3-24-12-18(22)16-8-13(4-7-20(16)24)9-19-17(21(25)26-2)10-15(11-23-19)14-5-6-14;1-3-23-9-8-16-10-14(4-7-20(16)23)11-19-18(21(24)25-2)12-17(13-22-19)15-5-6-15/h4,7-8,10-12,14H,3,5-6,9H2,1-2H3;4,7-10,12-13,15H,3,5-6,11H2,1-2H3
InChIKeyFFPMIGZKGMKLJM-UHFFFAOYSA-N
MW747.73 g/mol
LogP9.38
Rot. Bonds10

About methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate

methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate (PubChem CID 158017136) has the molecular formula C42H43BrN4O4 and a molecular weight of 747.73 g/mol. Its IUPAC name is methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate
PubChem CID158017136
Molecular FormulaC42H43BrN4O4
Molecular Weight747.73 g/mol
Exact Mass746.25
IUPAC Namemethyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate
SMILESCCn1cc(Br)c2cc(Cc3ncc(C4CC4)cc3C(=O)OC)ccc21.CCn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)OC)ccc21
InChIInChI=1S/C21H21BrN2O2.C21H22N2O2/c1-3-24-12-18(22)16-8-13(4-7-20(16)24)9-19-17(21(25)26-2)10-15(11-23-19)14-5-6-14;1-3-23-9-8-16-10-14(4-7-20(16)23)11-19-18(21(24)25-2)12-17(13-22-19)15-5-6-15/h4,7-8,10-12,14H,3,5-6,9H2,1-2H3;4,7-10,12-13,15H,3,5-6,11H2,1-2H3
InChIKeyFFPMIGZKGMKLJM-UHFFFAOYSA-N
XLogP9.38
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.73
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 5-bromo-2,4-difluoro-6-(1-methyl-1H-indol-5-yl)nicotinate
CID 71285290
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
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
butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate;butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 161344434
Methyl 2-[[3-bromo-2-[2-[2-[6-[[3-(4-fluorophenyl)-1-methylindol-5-yl]amino]-5-methoxycarbonyl-3-pyridinyl]cyclopropyl]ethyl]-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylate
CID 163729871
Methyl 5-cyclopropyl-2-[[3-(4-fluorophenyl)-1-methylindol-5-yl]methyl]pyridine-3-carboxylate
CID 157096410
5-Cyclopropyl-2-[[7-(3-fluoro-4-pyridinyl)-1-methylindol-5-yl]methyl]pyridine-3-carboxylic acid
CID 157211224
Methyl 5-cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]methyl]pyridine-3-carboxylate
CID 158043381
Butyl 5-cyclopropyl-2-[[1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 158158926
Methyl 2-[(1-benzyl-6-fluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 158495316
Methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 158695048

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate (CID 158017136) is methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate is CCn1cc(Br)c2cc(Cc3ncc(C4CC4)cc3C(=O)OC)ccc21.CCn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate?
The InChIKey is FFPMIGZKGMKLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2.C21H22N2O2/c1-3-24-12-18(22)16-8-13(4-7-20(16)24)9-19-17(21(25)26-2)10-15(11-23-19)14-5-6-14;1-3-23-9-8-16-10-14(4-7-20(16)23)11-19-18(21(24)25-2)12-17(13-22-19)15-5-6-15/h4,7-8,10-12,14H,3,5-6,9H2,1-2H3;4,7-10,12-13,15H,3,5-6,11H2,1-2H3.
What are the key properties of methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate?
methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate has a molecular weight of 747.73 g/mol, XLogP of 9.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-1-ethylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 158017136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).