tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate

C100H100Br4N16O16 — CID 139093422

IUPACtert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate
SMILESCN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21.CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21.CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21.CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/4C25H25BrN4O4/c4*1-24(2,3)34-23(33)28-25(18-15-17(26)11-12-19(18)29(4)22(25)32)20(16-9-6-5-7-10-16)21(31)30-14-8-13-27-30/h4*5-15,20H,1-4H3,(H,28,33)/t4*20-,25+/m1111/s1
InChIKeyZEVGWLFAIYNXGG-MARATQROSA-N
MW2101.61 g/mol
LogP17.86
Rot. Bonds16

About tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate

tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate (PubChem CID 139093422) has the molecular formula C100H100Br4N16O16 and a molecular weight of 2101.61 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate
PubChem CID139093422
Molecular FormulaC100H100Br4N16O16
Molecular Weight2101.61 g/mol
Exact Mass2096.42
IUPAC Nametert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate
SMILESCN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21.CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21.CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21.CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/4C25H25BrN4O4/c4*1-24(2,3)34-23(33)28-25(18-15-17(26)11-12-19(18)29(4)22(25)32)20(16-9-6-5-7-10-16)21(31)30-14-8-13-27-30/h4*5-15,20H,1-4H3,(H,28,33)/t4*20-,25+/m1111/s1
InChIKeyZEVGWLFAIYNXGG-MARATQROSA-N
XLogP17.86
TPSA374.12 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.61
LogP ≤ 517.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1'-(4-bromophenyl)-2'-oxospiro[3H-indole-2,3'-pyrrolidine]-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1'-[4-(2H-pyrrol-4-yl)phenyl]spiro[1,3-dihydroindole-2,3'-pyrrolidine]-2'-one
CID 159662623
1-[(4-Bromophenyl)methyl]-1'-methylspiro[indole-3,2'-pyrrolidine]-2-one;1-[(4-bromophenyl)methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1'-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161159309
tert-butyl N-[(3R)-3-[(1S)-1-(4-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate
CID 102338851
tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate
CID 102338859
tert-butyl N-[(3R)-3-[(1S)-1-(2-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate
CID 102338861
tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate
CID 139093423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate (CID 139093422) is tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate is CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21.CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21.CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21.CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate?
The InChIKey is ZEVGWLFAIYNXGG-MARATQROSA-N. The full InChI is InChI=1S/4C25H25BrN4O4/c4*1-24(2,3)34-23(33)28-25(18-15-17(26)11-12-19(18)29(4)22(25)32)20(16-9-6-5-7-10-16)21(31)30-14-8-13-27-30/h4*5-15,20H,1-4H3,(H,28,33)/t4*20-,25+/m1111/s1.
What are the key properties of tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate?
tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate has a molecular weight of 2101.61 g/mol, XLogP of 17.86, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-5-bromo-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate is sourced from PubChem (CID 139093422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).