tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate

C31H30N4O4 — CID 102338854

IUPACtert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate
SMILESCN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccc(-c3ccccc3)cc2)c2ccccc21
InChIInChI=1S/C31H30N4O4/c1-30(2,3)39-29(38)33-31(24-13-8-9-14-25(24)34(4)28(31)37)26(27(36)35-20-10-19-32-35)23-17-15-22(16-18-23)21-11-6-5-7-12-21/h5-20,26H,1-4H3,(H,33,38)/t26-,31+/m1/s1
InChIKeyAIAGHQKCUGTKAT-NEEKEDPPSA-N
MW522.61 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate

tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate (PubChem CID 102338854) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate
PubChem CID102338854
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Nametert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate
SMILESCN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccc(-c3ccccc3)cc2)c2ccccc21
InChIInChI=1S/C31H30N4O4/c1-30(2,3)39-29(38)33-31(24-13-8-9-14-25(24)34(4)28(31)37)26(27(36)35-20-10-19-32-35)23-17-15-22(16-18-23)21-11-6-5-7-12-21/h5-20,26H,1-4H3,(H,33,38)/t26-,31+/m1/s1
InChIKeyAIAGHQKCUGTKAT-NEEKEDPPSA-N
XLogP5.37
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.37
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
1'-Methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one
CID 71570772
3-Amino-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylindol-2-one
CID 71540045
(3R,3'S,4'R)-3'-benzoyl-4'-(1,3-diphenylpyrazol-4-yl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 177642964
1-Benzyl-1'-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[azetidine-2,3'-indole]-2'-one
CID 89566292
1'-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(2-methylcyclohexyl)spiro[azetidine-2,3'-indole]-2'-one
CID 89566298
1-(Cyclohexanecarbonyl)-1'-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[azetidine-2,3'-indole]-2'-one
CID 89566315
1-(Cyclohexylmethyl)-1'-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[azetidine-2,3'-indole]-2'-one
CID 89566318
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one
CID 89566350
tert-butyl (2R,3S)-3-[[1-(2-fluoroethyl)piperidin-4-yl]-methylcarbamoyl]-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 166139758
3-(Dimethylamino)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-methylindol-2-one
CID 71620818
3-Amino-1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylindol-2-one
CID 71623017

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-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-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate (CID 102338854) is tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-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-(4-phenylphenyl)-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-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate is CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2ccc(-c3ccccc3)cc2)c2ccccc21.
What is the InChIKey of tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate?
The InChIKey is AIAGHQKCUGTKAT-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-30(2,3)39-29(38)33-31(24-13-8-9-14-25(24)34(4)28(31)37)26(27(36)35-20-10-19-32-35)23-17-15-22(16-18-23)21-11-6-5-7-12-21/h5-20,26H,1-4H3,(H,33,38)/t26-,31+/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate?
tert-butyl N-[(3R)-1-methyl-2-oxo-3-[(1S)-2-oxo-1-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate has a molecular weight of 522.61 g/mol, XLogP of 5.37, 5 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-(4-phenylphenyl)-2-pyrazol-1-ylethyl]indol-3-yl]carbamate is sourced from PubChem (CID 102338854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).