1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid

C14H15NO4 — CID 22344502

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)n1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H15NO4/c1-14(2,3)19-13(18)15-7-6-9-4-5-10(12(16)17)8-11(9)15/h4-8H,1-3H3,(H,16,17)
InChIKeyBHQXLSBHVKFYJK-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.12
Rot. Bonds1

About 1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid (PubChem CID 22344502) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
PubChem CID22344502
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)n1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H15NO4/c1-14(2,3)19-13(18)15-7-6-9-4-5-10(12(16)17)8-11(9)15/h4-8H,1-3H3,(H,16,17)
InChIKeyBHQXLSBHVKFYJK-UHFFFAOYSA-N
XLogP3.12
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid (CID 22344502) is 1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid is CC(C)(C)OC(=O)n1ccc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid?
The InChIKey is BHQXLSBHVKFYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-14(2,3)19-13(18)15-7-6-9-4-5-10(12(16)17)8-11(9)15/h4-8H,1-3H3,(H,16,17).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid is sourced from PubChem (CID 22344502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).