methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate

C17H17BrN2O2 — CID 118597606

IUPACmethyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NCC1CCc2cc(Br)ccc21
InChIInChI=1S/C17H17BrN2O2/c1-22-17(21)15-6-7-19-10-16(15)20-9-12-3-2-11-8-13(18)4-5-14(11)12/h4-8,10,12,20H,2-3,9H2,1H3
InChIKeyZKNINIXMNRADSF-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.77
Rot. Bonds4

About methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate

methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate (PubChem CID 118597606) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate
PubChem CID118597606
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Namemethyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NCC1CCc2cc(Br)ccc21
InChIInChI=1S/C17H17BrN2O2/c1-22-17(21)15-6-7-19-10-16(15)20-9-12-3-2-11-8-13(18)4-5-14(11)12/h4-8,10,12,20H,2-3,9H2,1H3
InChIKeyZKNINIXMNRADSF-UHFFFAOYSA-N
XLogP3.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (1R)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158189076
methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598324
methyl 3-[[(1R)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597848
methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598098
methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597825
methyl 3-[[(1R)-6-[methyl(pyridin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597715
3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
CID 118597580
methyl 3-[[6-(2,3-dihydroindol-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597581
3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 77107324
methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598021
methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 144987184
methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 155313811

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate (CID 118597606) is methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NCC1CCc2cc(Br)ccc21.
What is the InChIKey of methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate?
The InChIKey is ZKNINIXMNRADSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-22-17(21)15-6-7-19-10-16(15)20-9-12-3-2-11-8-13(18)4-5-14(11)12/h4-8,10,12,20H,2-3,9H2,1H3.
What are the key properties of methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate?
methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate has a molecular weight of 361.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 118597606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).