ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate

C25H29N3O5 — CID 58437531

IUPACethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCCCN(C)C)cc32)cc1OCOC
InChIInChI=1S/C25H29N3O5/c1-5-31-25(29)22-9-7-19(13-24(22)33-17-30-4)28-16-18(15-26)21-10-8-20(14-23(21)28)32-12-6-11-27(2)3/h7-10,13-14,16H,5-6,11-12,17H2,1-4H3
InChIKeyMFNVCGQVKKLMBJ-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.99
Rot. Bonds11

About ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate

ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate (PubChem CID 58437531) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate
PubChem CID58437531
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCCCN(C)C)cc32)cc1OCOC
InChIInChI=1S/C25H29N3O5/c1-5-31-25(29)22-9-7-19(13-24(22)33-17-30-4)28-16-18(15-26)21-10-8-20(14-23(21)28)32-12-6-11-27(2)3/h7-10,13-14,16H,5-6,11-12,17H2,1-4H3
InChIKeyMFNVCGQVKKLMBJ-UHFFFAOYSA-N
XLogP3.99
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437255
ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437346
ethyl 4-[3-cyano-6-(2-methoxy-2-oxoethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437333
ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate
CID 58437286
ethyl 4-[3-cyano-4-(1-methylindol-3-yl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477595
ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477991
4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid
CID 58437404
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
CID 58437226
4-(6-cyano-2-methylthieno[3,2-b]pyrrol-4-yl)-2-(methoxymethoxy)benzoic acid
CID 141420239
ethyl 2-amino-5-[3-(dimethylamino)propoxy]benzoate
CID 61307433
ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59478105
ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate
CID 145493874

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate?
The IUPAC name of ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate (CID 58437531) is ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate.
What is the SMILES notation for ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate?
The canonical SMILES for ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3ccc(OCCCN(C)C)cc32)cc1OCOC.
What is the InChIKey of ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate?
The InChIKey is MFNVCGQVKKLMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-5-31-25(29)22-9-7-19(13-24(22)33-17-30-4)28-16-18(15-26)21-10-8-20(14-23(21)28)32-12-6-11-27(2)3/h7-10,13-14,16H,5-6,11-12,17H2,1-4H3.
What are the key properties of ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate?
ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate has a molecular weight of 451.52 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 58437531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).