ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate

C33H35NO6 — CID 175423471

IUPACethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCCCCOc3ccc(C(=O)C=Cc4ccc(OC)cc4)cc3)cc12
InChIInChI=1S/C33H35NO6/c1-5-38-33(36)32-23(2)34(3)30-18-17-28(22-29(30)32)40-21-7-6-20-39-27-15-11-25(12-16-27)31(35)19-10-24-8-13-26(37-4)14-9-24/h8-19,22H,5-7,20-21H2,1-4H3
InChIKeyFLBBJQBOBBGFOE-UHFFFAOYSA-N
MW541.64 g/mol
LogP6.81
Rot. Bonds13

About ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate

ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate (PubChem CID 175423471) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate
PubChem CID175423471
Molecular FormulaC33H35NO6
Molecular Weight541.64 g/mol
Exact Mass541.25
IUPAC Nameethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OCCCCOc3ccc(C(=O)C=Cc4ccc(OC)cc4)cc3)cc12
InChIInChI=1S/C33H35NO6/c1-5-38-33(36)32-23(2)34(3)30-18-17-28(22-29(30)32)40-21-7-6-20-39-27-15-11-25(12-16-27)31(35)19-10-24-8-13-26(37-4)14-9-24/h8-19,22H,5-7,20-21H2,1-4H3
InChIKeyFLBBJQBOBBGFOE-UHFFFAOYSA-N
XLogP6.81
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[3-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-1,2-dimethylindole-3-carboxylate
CID 175423520
2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
CID 4075047
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate (CID 175423471) is ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OCCCCOc3ccc(C(=O)C=Cc4ccc(OC)cc4)cc3)cc12.
What is the InChIKey of ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate?
The InChIKey is FLBBJQBOBBGFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO6/c1-5-38-33(36)32-23(2)34(3)30-18-17-28(22-29(30)32)40-21-7-6-20-39-27-15-11-25(12-16-27)31(35)19-10-24-8-13-26(37-4)14-9-24/h8-19,22H,5-7,20-21H2,1-4H3.
What are the key properties of ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate?
ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate has a molecular weight of 541.64 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]butoxy]-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 175423471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).