tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate

C27H26ClFN2O3 — CID 164670221

IUPACtert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@]1(F)C(=O)N(Cc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H26ClFN2O3/c1-26(2,3)34-25(33)30-23(19-12-8-5-9-13-19)27(29)21-15-14-20(28)16-22(21)31(24(27)32)17-18-10-6-4-7-11-18/h4-16,23H,17H2,1-3H3,(H,30,33)/t23-,27-/m0/s1
InChIKeyXPNSUUMTCTVVQF-HOFKKMOUSA-N
MW480.97 g/mol
LogP6.32
Rot. Bonds5

About tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate

tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate (PubChem CID 164670221) has the molecular formula C27H26ClFN2O3 and a molecular weight of 480.97 g/mol. Its IUPAC name is tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
PubChem CID164670221
Molecular FormulaC27H26ClFN2O3
Molecular Weight480.97 g/mol
Exact Mass480.16
IUPAC Nametert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@]1(F)C(=O)N(Cc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H26ClFN2O3/c1-26(2,3)34-25(33)30-23(19-12-8-5-9-13-19)27(29)21-15-14-20(28)16-22(21)31(24(27)32)17-18-10-6-4-7-11-18/h4-16,23H,17H2,1-3H3,(H,30,33)/t23-,27-/m0/s1
InChIKeyXPNSUUMTCTVVQF-HOFKKMOUSA-N
XLogP6.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate with MolForge

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Related Compounds

tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate
CID 101471850
tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate
CID 132547379
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-thiophen-3-ylmethyl]carbamate
CID 132547388
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate
CID 58017107
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
tert-butyl N-[1-(4-chloro-2-fluorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
CID 58783803
ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
CID 174933907
tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
CID 97489697
tert-butyl N-[1-(2,5-dichlorophenyl)-1-oxo-5-phenylpentan-2-yl]carbamate
CID 58784083

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate (CID 164670221) is tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@]1(F)C(=O)N(Cc2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate?
The InChIKey is XPNSUUMTCTVVQF-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H26ClFN2O3/c1-26(2,3)34-25(33)30-23(19-12-8-5-9-13-19)27(29)21-15-14-20(28)16-22(21)31(24(27)32)17-18-10-6-4-7-11-18/h4-16,23H,17H2,1-3H3,(H,30,33)/t23-,27-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate?
tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate has a molecular weight of 480.97 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate is sourced from PubChem (CID 164670221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).