tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate

C22H26N2O5S — CID 71490277

IUPACtert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc([C@H](CO)NC(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C22H26N2O5S/c1-15-9-11-16(12-10-15)30(27,28)24-13-18(17-7-5-6-8-20(17)24)19(14-25)23-21(26)29-22(2,3)4/h5-13,19,25H,14H2,1-4H3,(H,23,26)/t19-/m0/s1
InChIKeyMFKKGTSZVBWOTG-IBGZPJMESA-N
MW430.53 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate

tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate (PubChem CID 71490277) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
PubChem CID71490277
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nametert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc([C@H](CO)NC(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C22H26N2O5S/c1-15-9-11-16(12-10-15)30(27,28)24-13-18(17-7-5-6-8-20(17)24)19(14-25)23-21(26)29-22(2,3)4/h5-13,19,25H,14H2,1-4H3,(H,23,26)/t19-/m0/s1
InChIKeyMFKKGTSZVBWOTG-IBGZPJMESA-N
XLogP3.74
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
[(2R)-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 11125206
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
CID 163284603
(R)-2-methyl-N-[(1S)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]but-3-enyl]propane-2-sulfinamide
CID 54589785
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate
CID 139089639
tert-butyl N-[(2S)-2-azido-2-[6-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 10984316
[(2R)-3-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamic acid
CID 154721089
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate (CID 71490277) is tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate is Cc1ccc(S(=O)(=O)n2cc([C@H](CO)NC(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
The InChIKey is MFKKGTSZVBWOTG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-15-9-11-16(12-10-15)30(27,28)24-13-18(17-7-5-6-8-20(17)24)19(14-25)23-21(26)29-22(2,3)4/h5-13,19,25H,14H2,1-4H3,(H,23,26)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate?
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate has a molecular weight of 430.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate is sourced from PubChem (CID 71490277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).