methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate

C21H20N2O5 — CID 145493914

IUPACmethyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate
SMILESCOCCOc1cc2c(C#N)cn(-c3ccc(C(=O)OC)c(O)c3)c2cc1C
InChIInChI=1S/C21H20N2O5/c1-13-8-18-17(10-20(13)28-7-6-26-2)14(11-22)12-23(18)15-4-5-16(19(24)9-15)21(25)27-3/h4-5,8-10,12,24H,6-7H2,1-3H3
InChIKeyAJOHGYMQOWDHSM-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.33
Rot. Bonds6

About methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate

methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate (PubChem CID 145493914) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate
PubChem CID145493914
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate
SMILESCOCCOc1cc2c(C#N)cn(-c3ccc(C(=O)OC)c(O)c3)c2cc1C
InChIInChI=1S/C21H20N2O5/c1-13-8-18-17(10-20(13)28-7-6-26-2)14(11-22)12-23(18)15-4-5-16(19(24)9-15)21(25)27-3/h4-5,8-10,12,24H,6-7H2,1-3H3
InChIKeyAJOHGYMQOWDHSM-UHFFFAOYSA-N
XLogP3.33
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
CID 58437302
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
CID 58437226
ethyl 4-(3-cyano-5-methoxy-6-methylindol-1-yl)benzoate
CID 58437453
ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437255
4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid
CID 58437404
ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437346
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437333
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
4-(3-cyanoindol-1-yl)-2-hydroxybenzoic acid
CID 58437243
4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
CID 25020793
ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437531

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate (CID 145493914) is methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate is COCCOc1cc2c(C#N)cn(-c3ccc(C(=O)OC)c(O)c3)c2cc1C.
What is the InChIKey of methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate?
The InChIKey is AJOHGYMQOWDHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13-8-18-17(10-20(13)28-7-6-26-2)14(11-22)12-23(18)15-4-5-16(19(24)9-15)21(25)27-3/h4-5,8-10,12,24H,6-7H2,1-3H3.
What are the key properties of methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate?
methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate has a molecular weight of 380.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate is sourced from PubChem (CID 145493914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).