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

C15H14N2O4 — CID 125452113

IUPAC4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)n1c(C(=O)O)cc2c(C#N)cccc21
InChIInChI=1S/C15H14N2O4/c1-15(2,3)21-14(20)17-11-6-4-5-9(8-16)10(11)7-12(17)13(18)19/h4-7H,1-3H3,(H,18,19)
InChIKeyHJXHECQRNFGVBV-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.99
Rot. Bonds1

About 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid

4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (PubChem CID 125452113) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
PubChem CID125452113
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)n1c(C(=O)O)cc2c(C#N)cccc21
InChIInChI=1S/C15H14N2O4/c1-15(2,3)21-14(20)17-11-6-4-5-9(8-16)10(11)7-12(17)13(18)19/h4-7H,1-3H3,(H,18,19)
InChIKeyHJXHECQRNFGVBV-UHFFFAOYSA-N
XLogP2.99
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The IUPAC name of 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (CID 125452113) is 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The canonical SMILES for 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is CC(C)(C)OC(=O)n1c(C(=O)O)cc2c(C#N)cccc21.
What is the InChIKey of 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The InChIKey is HJXHECQRNFGVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-15(2,3)21-14(20)17-11-6-4-5-9(8-16)10(11)7-12(17)13(18)19/h4-7H,1-3H3,(H,18,19).
What are the key properties of 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is sourced from PubChem (CID 125452113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).