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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Related Compounds

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125449025
tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988
tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
CID 163211806
1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate
CID 146349354
tert-butyl 2-[(Z)-(5-benzyl-4-ethyl-1,5-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]-4-cyanoindole-1-carboxylate
CID 46244123
6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 129268980
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
tert-butyl 4-[(E)-4-(3-cyanophenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527701
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83445612
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114

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).