tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate

C18H24N2O3 — CID 19970899

IUPACtert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate
SMILESCN(C)CCc1cn(C(=O)OC(C)(C)C)c2ccc(C=O)cc12
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)20-11-14(8-9-19(4)5)15-10-13(12-21)6-7-16(15)20/h6-7,10-12H,8-9H2,1-5H3
InChIKeyMJLQAYCMGCUPBY-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate

tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate (PubChem CID 19970899) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate
PubChem CID19970899
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate
SMILESCN(C)CCc1cn(C(=O)OC(C)(C)C)c2ccc(C=O)cc12
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)20-11-14(8-9-19(4)5)15-10-13(12-21)6-7-16(15)20/h6-7,10-12H,8-9H2,1-5H3
InChIKeyMJLQAYCMGCUPBY-UHFFFAOYSA-N
XLogP3.34
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate 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

bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid
CID 175913972
6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate
CID 166467222
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931262
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 2,7-diformylcarbazole-9-carboxylate
CID 10829746
[1-(dimethylamino)-2-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]-2-oxoethyl] formate
CID 166467618
tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine
CID 166106956
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate (CID 19970899) is tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate is CN(C)CCc1cn(C(=O)OC(C)(C)C)c2ccc(C=O)cc12.
What is the InChIKey of tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate?
The InChIKey is MJLQAYCMGCUPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)20-11-14(8-9-19(4)5)15-10-13(12-21)6-7-16(15)20/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate?
tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate is sourced from PubChem (CID 19970899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).