1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate

C21H29NO6 — CID 11417929

IUPAC1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate
SMILESCCOC(=O)C1(CC(C)C(=O)OC)CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C21H29NO6/c1-7-27-18(24)21(12-14(2)17(23)26-6)13-22(19(25)28-20(3,4)5)16-11-9-8-10-15(16)21/h8-11,14H,7,12-13H2,1-6H3
InChIKeyFQDWFFNPNSMBGD-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.44
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate (PubChem CID 11417929) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate
PubChem CID11417929
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate
SMILESCCOC(=O)C1(CC(C)C(=O)OC)CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C21H29NO6/c1-7-27-18(24)21(12-14(2)17(23)26-6)13-22(19(25)28-20(3,4)5)16-11-9-8-10-15(16)21/h8-11,14H,7,12-13H2,1-6H3
InChIKeyFQDWFFNPNSMBGD-UHFFFAOYSA-N
XLogP3.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate 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-{1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indol-3-yl}acetic acid
CID 18545815
1-tert-butyl 3-methyl 2,3-dihydro-1H-indole-1,3-dicarboxylate
CID 42614559
1-((tert-butoxy)carbonyl)-2,3-dihydro-1H-indole-3-carboxylic acid
CID 19697750
Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate
CID 4608942
diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate
CID 122193086
tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 134153485
3-[3-(2-Carboxyethyl)-1-methyl-2-oxo-indolin-3-yl]propanoic acid
CID 11507570
3-[3-(2-Carboxyethyl)-1-ethyl-2-oxo-indolin-3-yl]propanoic acid
CID 11630877
3H-Indole-3,3-diacetic acid, 1,2-dihydro-1-methyl-2-oxo-, diethyl ester
CID 244860
1-[(tert-butoxy)carbonyl]-2-methyl-2,3-dihydro-1H-indole-3-carboxylic acid
CID 117046312
Ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate
CID 132820566
Ethyl 3-(1,3-dimethyl-2-oxoindolin-3-yl)-2-fluoropropanoate
CID 134817691

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate (CID 11417929) is 1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate is CCOC(=O)C1(CC(C)C(=O)OC)CN(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate?
The InChIKey is FQDWFFNPNSMBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-7-27-18(24)21(12-14(2)17(23)26-6)13-22(19(25)28-20(3,4)5)16-11-9-8-10-15(16)21/h8-11,14H,7,12-13H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-(3-methoxy-2-methyl-3-oxopropyl)-2H-indole-1,3-dicarboxylate is sourced from PubChem (CID 11417929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).