2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid

C22H19N3O3 — CID 141393358

IUPAC2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1C(C)(C(=O)O)c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C22H19N3O3/c1-12-8-17(28-3)19(15-6-7-24-20(12)15)22(2,21(26)27)18-10-14-9-13(11-23)4-5-16(14)25-18/h4-10,24-25H,1-3H3,(H,26,27)
InChIKeyBSAOGHGSQQNDEK-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.23
Rot. Bonds4

About 2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid

2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid (PubChem CID 141393358) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid
PubChem CID141393358
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1C(C)(C(=O)O)c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C22H19N3O3/c1-12-8-17(28-3)19(15-6-7-24-20(12)15)22(2,21(26)27)18-10-14-9-13(11-23)4-5-16(14)25-18/h4-10,24-25H,1-3H3,(H,26,27)
InChIKeyBSAOGHGSQQNDEK-UHFFFAOYSA-N
XLogP4.23
TPSA101.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1H-indole-5-carbonitrile
CID 141393467
2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123440574
2-[1-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 71812266
tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 141457350
carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile
CID 126713644
2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123549971
2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
CID 86701604
2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90010402
2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid
CID 86701662
tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 141457326
N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 90057375
ethyl 2-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethoxy]acetate
CID 90057038

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid?
The IUPAC name of 2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid (CID 141393358) is 2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid.
What is the SMILES notation for 2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid?
The canonical SMILES for 2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid is COc1cc(C)c2[nH]ccc2c1C(C)(C(=O)O)c1cc2cc(C#N)ccc2[nH]1.
What is the InChIKey of 2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid?
The InChIKey is BSAOGHGSQQNDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-12-8-17(28-3)19(15-6-7-24-20(12)15)22(2,21(26)27)18-10-14-9-13(11-23)4-5-16(14)25-18/h4-10,24-25H,1-3H3,(H,26,27).
What are the key properties of 2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid?
2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid has a molecular weight of 373.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid is sourced from PubChem (CID 141393358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).