tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate

C37H36N2O4 — CID 71099414

IUPACtert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCC(=O)c3ccccc3)cc12
InChIInChI=1S/C37H36N2O4/c1-24-25(2)39(33-20-19-29(21-32(24)33)35(41)38-22-34(40)28-11-7-6-8-12-28)23-26-15-17-27(18-16-26)30-13-9-10-14-31(30)36(42)43-37(3,4)5/h6-21H,22-23H2,1-5H3,(H,38,41)
InChIKeyNVANOIVLCZTEJI-UHFFFAOYSA-N
MW572.71 g/mol
LogP7.54
Rot. Bonds8

About tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate (PubChem CID 71099414) has the molecular formula C37H36N2O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
PubChem CID71099414
Molecular FormulaC37H36N2O4
Molecular Weight572.71 g/mol
Exact Mass572.27
IUPAC Nametert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCC(=O)c3ccccc3)cc12
InChIInChI=1S/C37H36N2O4/c1-24-25(2)39(33-20-19-29(21-32(24)33)35(41)38-22-34(40)28-11-7-6-8-12-28)23-26-15-17-27(18-16-26)30-13-9-10-14-31(30)36(42)43-37(3,4)5/h6-21H,22-23H2,1-5H3,(H,38,41)
InChIKeyNVANOIVLCZTEJI-UHFFFAOYSA-N
XLogP7.54
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate 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

ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate
CID 71075103
tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 160750444
2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 159868446
tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 78008394
tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate
CID 71090112
tert-butyl 2-[4-[[5-[1-(6-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 89251884
tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 89251914
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 71074863
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 118464375
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate (CID 71099414) is tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NCC(=O)c3ccccc3)cc12.
What is the InChIKey of tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate?
The InChIKey is NVANOIVLCZTEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O4/c1-24-25(2)39(33-20-19-29(21-32(24)33)35(41)38-22-34(40)28-11-7-6-8-12-28)23-26-15-17-27(18-16-26)30-13-9-10-14-31(30)36(42)43-37(3,4)5/h6-21H,22-23H2,1-5H3,(H,38,41).
What are the key properties of tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate has a molecular weight of 572.71 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 71099414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).