tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide

C17H21NO5 — CID 158181918

IUPACtert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1(C)CC=O.O=C=O
InChIInChI=1S/C16H21NO3.CO2/c1-15(2,3)20-14(19)17-13-8-6-5-7-12(13)11-16(17,4)9-10-18;2-1-3/h5-8,10H,9,11H2,1-4H3;
InChIKeyFYRSQASVCRPQEX-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide

tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide (PubChem CID 158181918) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide
PubChem CID158181918
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1(C)CC=O.O=C=O
InChIInChI=1S/C16H21NO3.CO2/c1-15(2,3)20-14(19)17-13-8-6-5-7-12(13)11-16(17,4)9-10-18;2-1-3/h5-8,10H,9,11H2,1-4H3;
InChIKeyFYRSQASVCRPQEX-UHFFFAOYSA-N
XLogP2.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate
CID 175207845
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
1-(2,2-dimethyl-3H-indol-1-yl)ethanone
CID 22217727
tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate
CID 135029595
tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90005169
2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3H-indole-2-carboxylic acid
CID 70199120
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
CID 126754124
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl 5-chloro-2,2-dimethyl-3,4-dihydroquinoxaline-1-carboxylate
CID 84644336
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid
CID 22238030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide?
The IUPAC name of tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide (CID 158181918) is tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide.
What is the SMILES notation for tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide?
The canonical SMILES for tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide is CC(C)(C)OC(=O)N1c2ccccc2CC1(C)CC=O.O=C=O.
What is the InChIKey of tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide?
The InChIKey is FYRSQASVCRPQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3.CO2/c1-15(2,3)20-14(19)17-13-8-6-5-7-12(13)11-16(17,4)9-10-18;2-1-3/h5-8,10H,9,11H2,1-4H3;.
What are the key properties of tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide?
tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide has a molecular weight of 319.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(2-oxoethyl)-3H-indole-1-carboxylate;carbon dioxide is sourced from PubChem (CID 158181918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).