methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate

C29H31N3O3 — CID 70943793

IUPACmethyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccccc3)cn(CCNCC(=O)Nc3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C29H31N3O3/c1-20(2)21-9-12-24(13-10-21)31-28(33)18-30-15-16-32-19-26(22-7-5-4-6-8-22)25-14-11-23(17-27(25)32)29(34)35-3/h4-14,17,19-20,30H,15-16,18H2,1-3H3,(H,31,33)
InChIKeyMXARGVALCJQPEQ-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.45
Rot. Bonds9

About methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate

methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate (PubChem CID 70943793) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate
PubChem CID70943793
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Namemethyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccccc3)cn(CCNCC(=O)Nc3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C29H31N3O3/c1-20(2)21-9-12-24(13-10-21)31-28(33)18-30-15-16-32-19-26(22-7-5-4-6-8-22)25-14-11-23(17-27(25)32)29(34)35-3/h4-14,17,19-20,30H,15-16,18H2,1-3H3,(H,31,33)
InChIKeyMXARGVALCJQPEQ-UHFFFAOYSA-N
XLogP5.45
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
CID 69001814
methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate
CID 89193467
methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate
CID 82358503
1-[4-[(4-methoxybenzoyl)amino]butyl]-3-phenylindole-6-carboxylic acid
CID 44539086
2-[2-(4-chlorophenyl)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 109002847
4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid
CID 43473710
2-[2-(4-fluorophenyl)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 109000448
2-[2-(dimethylamino)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 108994500
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
methyl 4-(2,3,3-triphenylpropanoylamino)benzoate
CID 2787213
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate?
The IUPAC name of methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate (CID 70943793) is methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate?
The canonical SMILES for methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate is COC(=O)c1ccc2c(-c3ccccc3)cn(CCNCC(=O)Nc3ccc(C(C)C)cc3)c2c1.
What is the InChIKey of methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate?
The InChIKey is MXARGVALCJQPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-20(2)21-9-12-24(13-10-21)31-28(33)18-30-15-16-32-19-26(22-7-5-4-6-8-22)25-14-11-23(17-27(25)32)29(34)35-3/h4-14,17,19-20,30H,15-16,18H2,1-3H3,(H,31,33).
What are the key properties of methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate?
methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate is sourced from PubChem (CID 70943793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).