1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid

C18H25NO4 — CID 141399125

IUPAC1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid
SMILESCC(C)(C)CCOC(=O)N1c2ccccc2C(C)(C)C1C(=O)O
InChIInChI=1S/C18H25NO4/c1-17(2,3)10-11-23-16(22)19-13-9-7-6-8-12(13)18(4,5)14(19)15(20)21/h6-9,14H,10-11H2,1-5H3,(H,20,21)
InChIKeyFMYYBMCWEIMCRK-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.81
Rot. Bonds3

About 1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid

1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid (PubChem CID 141399125) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid
PubChem CID141399125
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid
SMILESCC(C)(C)CCOC(=O)N1c2ccccc2C(C)(C)C1C(=O)O
InChIInChI=1S/C18H25NO4/c1-17(2,3)10-11-23-16(22)19-13-9-7-6-8-12(13)18(4,5)14(19)15(20)21/h6-9,14H,10-11H2,1-5H3,(H,20,21)
InChIKeyFMYYBMCWEIMCRK-UHFFFAOYSA-N
XLogP3.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3,3-dimethyl-1-(2-phenylacetyl)-2H-indole-2-carboxamide
CID 132819605
benzyl N-[2-(2-hydroxy-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]carbamate
CID 101403228
1-(3,3-dimethylbutoxycarbonyl)-3-methylidenepyrrolidine-2-carboxylic acid
CID 175851276
4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid
CID 141175126
bis(3,3-dimethylbutyl) 1,3-benzodioxole-2,2-dicarboxylate
CID 54423481
3,3-dimethylbutyl 3-anilinopropanoate
CID 66225531
3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
CID 112558530
bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate
CID 174207882
(2R)-1-(2-cyclohexylethoxycarbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 54307744
2-methylsulfonylethyl (1R,9S,12Z,16R,18S)-16-hydroxy-16-methyl-17-oxa-8-azatetracyclo[7.7.2.01,18.02,7]octadeca-2,4,6,12-tetraen-10,14-diyne-8-carboxylate
CID 10549665
diethyl (3aR,8bR)-4-(2,2-dimethylpropanoyl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2,8b-dicarboxylate
CID 102139861
4,4-dimethylpentyl benzoate
CID 138733970

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid (CID 141399125) is 1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid is CC(C)(C)CCOC(=O)N1c2ccccc2C(C)(C)C1C(=O)O.
What is the InChIKey of 1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid?
The InChIKey is FMYYBMCWEIMCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(2,3)10-11-23-16(22)19-13-9-7-6-8-12(13)18(4,5)14(19)15(20)21/h6-9,14H,10-11H2,1-5H3,(H,20,21).
What are the key properties of 1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid?
1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxycarbonyl)-3,3-dimethyl-2H-indole-2-carboxylic acid is sourced from PubChem (CID 141399125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).