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

C25H25BrN4O4 — CID 139093423

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
InChIInChI=1S/C25H25BrN4O4/c1-24(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/h5-15,20H,1-4H3,(H,28,33)/t20-,25+/m1/s1
InChIKeyMWPWNPNYRHSDSC-NLFFAJNJSA-N
MW525.40 g/mol
LogP4.47
Rot. Bonds4

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 139093423) has the molecular formula C25H25BrN4O4 and a molecular weight of 525.40 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 CID139093423
Molecular FormulaC25H25BrN4O4
Molecular Weight525.40 g/mol
Exact Mass524.11
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
InChIInChI=1S/C25H25BrN4O4/c1-24(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/h5-15,20H,1-4H3,(H,28,33)/t20-,25+/m1/s1
InChIKeyMWPWNPNYRHSDSC-NLFFAJNJSA-N
XLogP4.47
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-2-pyrazol-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]indol-3-yl]carbamate
CID 102338850
tert-butyl N-[(3R)-3-[(1S)-1-(4-fluorophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate
CID 102338853
tert-butyl N-[(3R)-5-fluoro-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate
CID 102338858
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
tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 166139726
N-(5-bromo-1-ethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]ethanediamide
CID 17588673
N-(5-bromo-1-ethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanediamide
CID 17588816
N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]oxamide
CID 25824489
N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide
CID 41025245
5-Bromo-3-(1-pyrazol-1-ylpropan-2-ylamino)-1,3-dihydroindol-2-one
CID 43749346
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-pyrazol-1-ylphenyl)acetamide
CID 46485047

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 139093423) 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.
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 MWPWNPNYRHSDSC-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H25BrN4O4/c1-24(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/h5-15,20H,1-4H3,(H,28,33)/t20-,25+/m1/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 525.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 139093423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).