ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate

C31H33NO4 — CID 71075103

IUPACethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H33NO4/c1-7-35-29(33)24-16-17-28-27(18-24)20(2)21(3)32(28)19-22-12-14-23(15-13-22)25-10-8-9-11-26(25)30(34)36-31(4,5)6/h8-18H,7,19H2,1-6H3
InChIKeyHLUCKYWHSCLEFQ-UHFFFAOYSA-N
MW483.61 g/mol
LogP7.11
Rot. Bonds6

About ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate

ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate (PubChem CID 71075103) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate
PubChem CID71075103
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Nameethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H33NO4/c1-7-35-29(33)24-16-17-28-27(18-24)20(2)21(3)32(28)19-22-12-14-23(15-13-22)25-10-8-9-11-26(25)30(34)36-31(4,5)6/h8-18H,7,19H2,1-6H3
InChIKeyHLUCKYWHSCLEFQ-UHFFFAOYSA-N
XLogP7.11
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-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 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate?
The IUPAC name of ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate (CID 71075103) is ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate.
What is the SMILES notation for ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate?
The canonical SMILES for ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate is CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate?
The InChIKey is HLUCKYWHSCLEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-7-35-29(33)24-16-17-28-27(18-24)20(2)21(3)32(28)19-22-12-14-23(15-13-22)25-10-8-9-11-26(25)30(34)36-31(4,5)6/h8-18H,7,19H2,1-6H3.
What are the key properties of ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate?
ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate is sourced from PubChem (CID 71075103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).