ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate

C27H28N2O4 — CID 3429869

IUPACethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc(OC)c(OC)c2)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H28N2O4/c1-5-33-27(30)18-10-13-20(14-11-18)29-26(19-12-15-23(31-3)24(16-19)32-4)25-17(2)28-22-9-7-6-8-21(22)25/h6-16,26,28-29H,5H2,1-4H3
InChIKeyFIRWJRKWKBDSMQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.87
Rot. Bonds8

About ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate

ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate (PubChem CID 3429869) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
PubChem CID3429869
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Nameethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc(OC)c(OC)c2)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H28N2O4/c1-5-33-27(30)18-10-13-20(14-11-18)29-26(19-12-15-23(31-3)24(16-19)32-4)25-17(2)28-22-9-7-6-8-21(22)25/h6-16,26,28-29H,5H2,1-4H3
InChIKeyFIRWJRKWKBDSMQ-UHFFFAOYSA-N
XLogP5.87
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline
CID 23821424
ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
CID 23819263
N-[(R)-(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
CID 1192851
N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline
CID 131880606
ethyl 3-anilino-3-(3,4-dimethoxyphenyl)propanoate
CID 10782581
4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1404002
(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methanone
CID 15104433
ethyl (3S)-3-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 95793135
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate (CID 3429869) is ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate is CCOC(=O)c1ccc(NC(c2ccc(OC)c(OC)c2)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate?
The InChIKey is FIRWJRKWKBDSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-5-33-27(30)18-10-13-20(14-11-18)29-26(19-12-15-23(31-3)24(16-19)32-4)25-17(2)28-22-9-7-6-8-21(22)25/h6-16,26,28-29H,5H2,1-4H3.
What are the key properties of ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate?
ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate has a molecular weight of 444.53 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate is sourced from PubChem (CID 3429869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).