tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate

C22H25NO4 — CID 46867697

IUPACtert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
SMILESCc1ccc(C[C@]2(CO)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C22H25NO4/c1-15-9-11-16(12-10-15)13-22(14-24)17-7-5-6-8-18(17)23(19(22)25)20(26)27-21(2,3)4/h5-12,24H,13-14H2,1-4H3/t22-/m1/s1
InChIKeyWOKVPZSMABOVMD-JOCHJYFZSA-N
MW367.45 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate

tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate (PubChem CID 46867697) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
PubChem CID46867697
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nametert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
SMILESCc1ccc(C[C@]2(CO)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C22H25NO4/c1-15-9-11-16(12-10-15)13-22(14-24)17-7-5-6-8-18(17)23(19(22)25)20(26)27-21(2,3)4/h5-12,24H,13-14H2,1-4H3/t22-/m1/s1
InChIKeyWOKVPZSMABOVMD-JOCHJYFZSA-N
XLogP3.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate
CID 50901834
tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate
CID 177474380
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 139259490
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496
tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
CID 71680994
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate
CID 102129823
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate (CID 46867697) is tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate is Cc1ccc(C[C@]2(CO)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate?
The InChIKey is WOKVPZSMABOVMD-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-9-11-16(12-10-15)13-22(14-24)17-7-5-6-8-18(17)23(19(22)25)20(26)27-21(2,3)4/h5-12,24H,13-14H2,1-4H3/t22-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate?
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 46867697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).