tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate

C36H36N2O3 — CID 71074414

IUPACtert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
SMILESCCC(NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)OC(C)(C)C)c2)c1)c1ccccc1
InChIInChI=1S/C36H36N2O3/c1-5-32(25-12-7-6-8-13-25)37-34(39)28-18-19-33-27(23-28)20-21-38(33)24-30-14-9-10-17-31(30)26-15-11-16-29(22-26)35(40)41-36(2,3)4/h6-23,32H,5,24H2,1-4H3,(H,37,39)
InChIKeyGWRLCMWYWVGNNZ-UHFFFAOYSA-N
MW544.70 g/mol
LogP8.19
Rot. Bonds8

About tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate

tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate (PubChem CID 71074414) has the molecular formula C36H36N2O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
PubChem CID71074414
Molecular FormulaC36H36N2O3
Molecular Weight544.70 g/mol
Exact Mass544.27
IUPAC Nametert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
SMILESCCC(NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)OC(C)(C)C)c2)c1)c1ccccc1
InChIInChI=1S/C36H36N2O3/c1-5-32(25-12-7-6-8-13-25)37-34(39)28-18-19-33-27(23-28)20-21-38(33)24-30-14-9-10-17-31(30)26-15-11-16-29(22-26)35(40)41-36(2,3)4/h6-23,32H,5,24H2,1-4H3,(H,37,39)
InChIKeyGWRLCMWYWVGNNZ-UHFFFAOYSA-N
XLogP8.19
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)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

2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 51049643
carbon dioxide;1-[(3-phenylphenyl)methyl]-N-(1-phenylpropyl)indole-5-carboxamide;2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 158798543
3-[2-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]-5-ethylbenzoic acid
CID 71090301
1-benzoyl-N-(1-phenylpropyl)indole-5-carboxamide
CID 71075681
tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 118072732
methyl 3-(1-phenylpropylcarbamoyl)benzoate
CID 43911594
1-naphthalen-1-ylsulfonyl-N-(1-phenylpropyl)indole-5-carboxamide
CID 71075876
1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;(1S)-1-(4-nitrophenyl)ethanamine
CID 160692287
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
3-hydroxy-N-(1-phenylpropyl)benzamide
CID 55057527
2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71573438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate (CID 71074414) is tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate is CCC(NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2cccc(C(=O)OC(C)(C)C)c2)c1)c1ccccc1.
What is the InChIKey of tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate?
The InChIKey is GWRLCMWYWVGNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O3/c1-5-32(25-12-7-6-8-13-25)37-34(39)28-18-19-33-27(23-28)20-21-38(33)24-30-14-9-10-17-31(30)26-15-11-16-29(22-26)35(40)41-36(2,3)4/h6-23,32H,5,24H2,1-4H3,(H,37,39).
What are the key properties of tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate?
tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate has a molecular weight of 544.70 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 71074414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).