ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate

C25H23N3O4 — CID 59477595

IUPACethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(-c3cn(C)c4ccccc34)c2)cc1OCOC
InChIInChI=1S/C25H23N3O4/c1-4-31-25(29)20-10-9-18(11-24(20)32-16-30-3)28-13-17(12-26)21(15-28)22-14-27(2)23-8-6-5-7-19(22)23/h5-11,13-15H,4,16H2,1-3H3
InChIKeyRPYDJPYLUDZMQA-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.67
Rot. Bonds7

About ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate

ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate (PubChem CID 59477595) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
PubChem CID59477595
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Nameethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(-c3cn(C)c4ccccc34)c2)cc1OCOC
InChIInChI=1S/C25H23N3O4/c1-4-31-25(29)20-10-9-18(11-24(20)32-16-30-3)28-13-17(12-26)21(15-28)22-14-27(2)23-8-6-5-7-19(22)23/h5-11,13-15H,4,16H2,1-3H3
InChIKeyRPYDJPYLUDZMQA-UHFFFAOYSA-N
XLogP4.67
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477991
ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate
CID 58437286
ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437255
ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59478105
ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 59477795
ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437346
ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437531
ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437333
ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477553
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid
CID 141420239
4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
CID 118052357

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
The IUPAC name of ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate (CID 59477595) is ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate.
What is the SMILES notation for ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
The canonical SMILES for ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c(-c3cn(C)c4ccccc34)c2)cc1OCOC.
What is the InChIKey of ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
The InChIKey is RPYDJPYLUDZMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-4-31-25(29)20-10-9-18(11-24(20)32-16-30-3)28-13-17(12-26)21(15-28)22-14-27(2)23-8-6-5-7-19(22)23/h5-11,13-15H,4,16H2,1-3H3.
What are the key properties of ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate has a molecular weight of 429.48 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 59477595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).