6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate

C48H41N7O9 — CID 159508346

IUPAC6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(C#N)cc2C1.CCOC(=O)c1cc2ccc(C#N)cc2n1C.Cn1c(C(=O)O)cc2ccc(C#N)cc21.Cn1c(C(=O)O)cc2ccc(C(N)=O)cc21
InChIInChI=1S/C13H12N2O2.C13H11NO2.C11H10N2O3.C11H8N2O2/c1-3-17-13(16)12-7-10-5-4-9(8-14)6-11(10)15(12)2;1-2-16-13(15)12-6-10-4-3-9(8-14)5-11(10)7-12;1-13-8-5-7(10(12)14)3-2-6(8)4-9(13)11(15)16;1-13-9-4-7(6-12)2-3-8(9)5-10(13)11(14)15/h4-7H,3H2,1-2H3;3-6H,2,7H2,1H3;2-5H,1H3,(H2,12,14)(H,15,16);2-5H,1H3,(H,14,15)
InChIKeyMAGZEKHWDQORNQ-UHFFFAOYSA-N
MW859.90 g/mol
LogP7.01
Rot. Bonds7

About 6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate

6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate (PubChem CID 159508346) has the molecular formula C48H41N7O9 and a molecular weight of 859.90 g/mol. Its IUPAC name is 6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate.

Molecular Properties

Compound Name6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate
PubChem CID159508346
Molecular FormulaC48H41N7O9
Molecular Weight859.90 g/mol
Exact Mass859.30
IUPAC Name6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(C#N)cc2C1.CCOC(=O)c1cc2ccc(C#N)cc2n1C.Cn1c(C(=O)O)cc2ccc(C#N)cc21.Cn1c(C(=O)O)cc2ccc(C(N)=O)cc21
InChIInChI=1S/C13H12N2O2.C13H11NO2.C11H10N2O3.C11H8N2O2/c1-3-17-13(16)12-7-10-5-4-9(8-14)6-11(10)15(12)2;1-2-16-13(15)12-6-10-4-3-9(8-14)5-11(10)7-12;1-13-8-5-7(10(12)14)3-2-6(8)4-9(13)11(15)16;1-13-9-4-7(6-12)2-3-8(9)5-10(13)11(14)15/h4-7H,3H2,1-2H3;3-6H,2,7H2,1H3;2-5H,1H3,(H2,12,14)(H,15,16);2-5H,1H3,(H,14,15)
InChIKeyMAGZEKHWDQORNQ-UHFFFAOYSA-N
XLogP7.01
TPSA256.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.90
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate?
The IUPAC name of 6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate (CID 159508346) is 6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate.
What is the SMILES notation for 6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate?
The canonical SMILES for 6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate is CCOC(=O)C1=Cc2ccc(C#N)cc2C1.CCOC(=O)c1cc2ccc(C#N)cc2n1C.Cn1c(C(=O)O)cc2ccc(C#N)cc21.Cn1c(C(=O)O)cc2ccc(C(N)=O)cc21.
What is the InChIKey of 6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate?
The InChIKey is MAGZEKHWDQORNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2.C13H11NO2.C11H10N2O3.C11H8N2O2/c1-3-17-13(16)12-7-10-5-4-9(8-14)6-11(10)15(12)2;1-2-16-13(15)12-6-10-4-3-9(8-14)5-11(10)7-12;1-13-8-5-7(10(12)14)3-2-6(8)4-9(13)11(15)16;1-13-9-4-7(6-12)2-3-8(9)5-10(13)11(14)15/h4-7H,3H2,1-2H3;3-6H,2,7H2,1H3;2-5H,1H3,(H2,12,14)(H,15,16);2-5H,1H3,(H,14,15).
What are the key properties of 6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate?
6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate has a molecular weight of 859.90 g/mol, XLogP of 7.01, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoyl-1-methylindole-2-carboxylic acid;6-cyano-1-methylindole-2-carboxylic acid;ethyl 6-cyano-1H-indene-2-carboxylate;ethyl 6-cyano-1-methylindole-2-carboxylate is sourced from PubChem (CID 159508346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).