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

C25H26N4O4 — CID 102338856

IUPACtert-butyl N-[(3R)-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)c2ccccc21
InChIInChI=1S/C25H26N4O4/c1-24(2,3)33-23(32)27-25(18-13-8-9-14-19(18)28(4)22(25)31)20(17-11-6-5-7-12-17)21(30)29-16-10-15-26-29/h5-16,20H,1-4H3,(H,27,32)/t20-,25+/m1/s1
InChIKeyBBRCYERJVXSESD-NLFFAJNJSA-N
MW446.51 g/mol
LogP3.70
Rot. Bonds4

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

tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate (PubChem CID 102338856) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is tert-butyl N-[(3R)-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)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate
PubChem CID102338856
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nametert-butyl N-[(3R)-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)c2ccccc21
InChIInChI=1S/C25H26N4O4/c1-24(2,3)33-23(32)27-25(18-13-8-9-14-19(18)28(4)22(25)31)20(17-11-6-5-7-12-17)21(30)29-16-10-15-26-29/h5-16,20H,1-4H3,(H,27,32)/t20-,25+/m1/s1
InChIKeyBBRCYERJVXSESD-NLFFAJNJSA-N
XLogP3.70
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one
CID 71540145
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CID 71570772
3-Amino-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylindol-2-one
CID 71540045
3-benzyl-1-methyl-3-{2-oxo-2-[3-(1H-pyrazol-1-yl)azetidin-1-yl]ethyl}-1,3-dihydro-2H-indol-2-one
CID 56878290
(3R,3'S,4'R)-3'-benzoyl-4'-(1,3-diphenylpyrazol-4-yl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 177642964
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(3S)-7-fluoro-2-oxo-1,3-dihydroindol-3-yl]-N-methylacetamide
CID 164633903
tert-butyl[(1S)-2-({(1S)-1-cyclohexyl-2-[(3S,8aR)-3-[1-(4-fluorobenzyl)-1H-pyrazol-3-yl]hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-2-oxoethyl}amino)-1-methyl-2-oxoethyl]methylcarbamate
CID 86650960
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one
CID 89566350
tert-butyl{(1S)-1-cyclohexyl-2-[(3S,8aR)-3-[1-(4-fluorobenzyl)-1H-pyrazol-3-yl]hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-2-oxoethyl}carbamate
CID 131740021
tert-butyl{(1S)-1-cyclohexyl-2-[(3S,8aR)-3-[1-(4-fluorobenzyl)-1H-pyrazol-5-yl]hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-2-oxoethyl}carbamate
CID 131740022
Tert-butyl 4-[3-fluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoyl]amino]phenyl]pyrazole-1-carboxylate
CID 156562802
Tert-butyl 4-[4-[[2-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate
CID 156762856

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-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)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate (CID 102338856) is tert-butyl N-[(3R)-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)-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)-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)c2ccccc21.
What is the InChIKey of tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate?
The InChIKey is BBRCYERJVXSESD-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-24(2,3)33-23(32)27-25(18-13-8-9-14-19(18)28(4)22(25)31)20(17-11-6-5-7-12-17)21(30)29-16-10-15-26-29/h5-16,20H,1-4H3,(H,27,32)/t20-,25+/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate?
tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate has a molecular weight of 446.51 g/mol, XLogP of 3.70, 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)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-phenyl-2-pyrazol-1-ylethyl]indol-3-yl]carbamate is sourced from PubChem (CID 102338856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).