1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate

C14H16NO4- — CID 78438994

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)[O-]
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)/p-1
InChIKeyQONNUMLEACJFME-UHFFFAOYSA-M
MW262.28 g/mol
LogP1.10
Rot. Bonds1

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate

1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 78438994) has the molecular formula C14H16NO4- and a molecular weight of 262.28 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
PubChem CID78438994
Molecular FormulaC14H16NO4-
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)[O-]
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)/p-1
InChIKeyQONNUMLEACJFME-UHFFFAOYSA-M
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 46214621
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
tert-butyl (2S)-2-[[(2S)-1-(2-methoxyethyl)-2,3-dihydroindole-2-carbonyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 10928722
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
tert-butyl (2S)-2-[[(4-nitrophenyl)sulfonylamino]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 164829779
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate
CID 71661820
tert-butyl 2-(fluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019688
2-[(1-methoxy-2-phenylethyl)-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]acetic acid
CID 67873962

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate (CID 78438994) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)[O-].
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is QONNUMLEACJFME-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)/p-1.
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate?
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 262.28 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 78438994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).