tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate

C31H33FN2O5 — CID 101471850

IUPACtert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C1(c2ccc(F)cc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C31H33FN2O5/c1-29(2,3)38-27(36)33-25(20-12-8-7-9-13-20)31(21-16-18-22(32)19-17-21)23-14-10-11-15-24(23)34(26(31)35)28(37)39-30(4,5)6/h7-19,25H,1-6H3,(H,33,36)
InChIKeyGNJGTZMHIOIKCY-UHFFFAOYSA-N
MW532.61 g/mol
LogP6.66
Rot. Bonds4

About tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate

tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate (PubChem CID 101471850) has the molecular formula C31H33FN2O5 and a molecular weight of 532.61 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate
PubChem CID101471850
Molecular FormulaC31H33FN2O5
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC Nametert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C1(c2ccc(F)cc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C31H33FN2O5/c1-29(2,3)38-27(36)33-25(20-12-8-7-9-13-20)31(21-16-18-22(32)19-17-21)23-14-10-11-15-24(23)34(26(31)35)28(37)39-30(4,5)6/h7-19,25H,1-6H3,(H,33,36)
InChIKeyGNJGTZMHIOIKCY-UHFFFAOYSA-N
XLogP6.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl (3S)-3-[(1S)-1-(2-fluorophenyl)-2-nitroethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102125474
tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate
CID 50901834
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate
CID 72662430
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
CID 164670221
tert-butyl (3R)-3-(4-tert-butylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxoindole-1-carboxylate
CID 102262764
tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 134848064
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate
CID 132937271
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate (CID 101471850) is tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)NC(c1ccccc1)C1(c2ccc(F)cc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate?
The InChIKey is GNJGTZMHIOIKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O5/c1-29(2,3)38-27(36)33-25(20-12-8-7-9-13-20)31(21-16-18-22(32)19-17-21)23-14-10-11-15-24(23)34(26(31)35)28(37)39-30(4,5)6/h7-19,25H,1-6H3,(H,33,36).
What are the key properties of tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate?
tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate has a molecular weight of 532.61 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 101471850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).