ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate

C29H27NO4 — CID 4303614

IUPACethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2C)c2ccc(OC(=O)C=Cc3ccccc3)cc12
InChIInChI=1S/C29H27NO4/c1-5-33-29(32)28-21(4)30(25-14-11-19(2)17-20(25)3)26-15-13-23(18-24(26)28)34-27(31)16-12-22-9-7-6-8-10-22/h6-18H,5H2,1-4H3
InChIKeyQOBSQRJXMFNNGV-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.35
Rot. Bonds6

About ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate

ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate (PubChem CID 4303614) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate
PubChem CID4303614
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Nameethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(C)cc2C)c2ccc(OC(=O)C=Cc3ccccc3)cc12
InChIInChI=1S/C29H27NO4/c1-5-33-29(32)28-21(4)30(25-14-11-19(2)17-20(25)3)26-15-13-23(18-24(26)28)34-27(31)16-12-22-9-7-6-8-10-22/h6-18H,5H2,1-4H3
InChIKeyQOBSQRJXMFNNGV-UHFFFAOYSA-N
XLogP6.35
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate (CID 4303614) is ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(C)cc2C)c2ccc(OC(=O)C=Cc3ccccc3)cc12.
What is the InChIKey of ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate?
The InChIKey is QOBSQRJXMFNNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-5-33-29(32)28-21(4)30(25-14-11-19(2)17-20(25)3)26-15-13-23(18-24(26)28)34-27(31)16-12-22-9-7-6-8-10-22/h6-18H,5H2,1-4H3.
What are the key properties of ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate?
ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dimethylphenyl)-2-methyl-5-(3-phenylprop-2-enoyloxy)indole-3-carboxylate is sourced from PubChem (CID 4303614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).