methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate

C26H30N2O5 — CID 10095304

IUPACmethyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate
SMILESCCC(CC)CNC(=O)c1ccc2c(C=O)cn(Cc3ccc(C(=O)OC)cc3OC)c2c1
InChIInChI=1S/C26H30N2O5/c1-5-17(6-2)13-27-25(30)18-9-10-22-21(16-29)15-28(23(22)11-18)14-20-8-7-19(26(31)33-4)12-24(20)32-3/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,27,30)
InChIKeyHEHRBJXXJKMKMT-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.46
Rot. Bonds10

About methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate

methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate (PubChem CID 10095304) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate
PubChem CID10095304
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namemethyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate
SMILESCCC(CC)CNC(=O)c1ccc2c(C=O)cn(Cc3ccc(C(=O)OC)cc3OC)c2c1
InChIInChI=1S/C26H30N2O5/c1-5-17(6-2)13-27-25(30)18-9-10-22-21(16-29)15-28(23(22)11-18)14-20-8-7-19(26(31)33-4)12-24(20)32-3/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,27,30)
InChIKeyHEHRBJXXJKMKMT-UHFFFAOYSA-N
XLogP4.46
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate
CID 14882547
4-[[5-(2-ethylbutylcarbamoyl)-1-propan-2-ylindol-3-yl]methyl]-3-methoxybenzoic acid
CID 10411489
methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
methyl 4-[[3-acetyl-6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
CID 19744318
tert-butyl 4-[[6-(cyclopentylmethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)indol-1-yl]methyl]-3-methoxybenzoate
CID 15013778
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate
CID 10412800
3-[[(3-methoxy-4-methylbenzoyl)amino]methyl]pentanoic acid
CID 81064154
methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate
CID 22627441
3-ethoxy-N-(2-ethylhexyl)-4-methoxybenzamide
CID 134016715
4-[(5-formylimidazol-1-yl)methyl]-3-methoxybenzoic acid
CID 155676599
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate (CID 10095304) is methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate is CCC(CC)CNC(=O)c1ccc2c(C=O)cn(Cc3ccc(C(=O)OC)cc3OC)c2c1.
What is the InChIKey of methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate?
The InChIKey is HEHRBJXXJKMKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-5-17(6-2)13-27-25(30)18-9-10-22-21(16-29)15-28(23(22)11-18)14-20-8-7-19(26(31)33-4)12-24(20)32-3/h7-12,15-17H,5-6,13-14H2,1-4H3,(H,27,30).
What are the key properties of methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate?
methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate has a molecular weight of 450.54 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2-ethylbutylcarbamoyl)-3-formylindol-1-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 10095304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).