methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate

C18H22BrN3O4 — CID 170559738

IUPACmethyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate
SMILESCOC(=O)c1c2cc(Br)ccc2nn1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22BrN3O4/c1-18(2,3)26-17(24)21-8-7-12(10-21)22-15(16(23)25-4)13-9-11(19)5-6-14(13)20-22/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeyPACVZFQTHLMRQG-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.77
Rot. Bonds2

About methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate

methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate (PubChem CID 170559738) has the molecular formula C18H22BrN3O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate
PubChem CID170559738
Molecular FormulaC18H22BrN3O4
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC Namemethyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate
SMILESCOC(=O)c1c2cc(Br)ccc2nn1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H22BrN3O4/c1-18(2,3)26-17(24)21-8-7-12(10-21)22-15(16(23)25-4)13-9-11(19)5-6-14(13)20-22/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeyPACVZFQTHLMRQG-UHFFFAOYSA-N
XLogP3.77
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylate
CID 170559824
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate
CID 138857595
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 175058391
tert-butyl 3-[(5-bromo-3-methoxyindazol-2-yl)amino]azetidine-1-carboxylate
CID 140869598
methyl 2-cyclopropyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 126617375
tert-butyl 3-(7-bromo-1-hydroxy-3-oxoisoquinolin-2-yl)pyrrolidine-1-carboxylate
CID 90985024
tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 144847127
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 3-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)pyrrolidine-1-carboxylate
CID 59144137
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate (CID 170559738) is methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate is COC(=O)c1c2cc(Br)ccc2nn1C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate?
The InChIKey is PACVZFQTHLMRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4/c1-18(2,3)26-17(24)21-8-7-12(10-21)22-15(16(23)25-4)13-9-11(19)5-6-14(13)20-22/h5-6,9,12H,7-8,10H2,1-4H3.
What are the key properties of methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate?
methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate has a molecular weight of 424.30 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylate is sourced from PubChem (CID 170559738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).