ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate

C18H27NO3 — CID 101274716

IUPACethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1(CC(C)(C)C)CN(C)c2ccc(OC)cc21
InChIInChI=1S/C18H27NO3/c1-7-22-16(20)18(11-17(2,3)4)12-19(5)15-9-8-13(21-6)10-14(15)18/h8-10H,7,11-12H2,1-6H3
InChIKeyMPBQESOUVLEVER-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.38
Rot. Bonds4

About ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate

ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate (PubChem CID 101274716) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate
PubChem CID101274716
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nameethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1(CC(C)(C)C)CN(C)c2ccc(OC)cc21
InChIInChI=1S/C18H27NO3/c1-7-22-16(20)18(11-17(2,3)4)12-19(5)15-9-8-13(21-6)10-14(15)18/h8-10H,7,11-12H2,1-6H3
InChIKeyMPBQESOUVLEVER-UHFFFAOYSA-N
XLogP3.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
CID 162342797
(3-fluoro-5-methoxy-1-methyl-2H-indol-3-yl)methanol
CID 162342798
ethyl (3aS,8bS)-3a-amino-2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indole-8b-carboxylate
CID 39353516
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
ethyl 2-(dimethylamino)-7-methoxy-4-methyl-3-oxo-3a-(trimethylsilylamino)-1H-pyrrolo[3,4-b]indole-8b-carboxylate
CID 91741804
ethyl 7-methoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 612748
N-[2-[(3S)-5-methoxy-1,3-dimethyl-2H-indol-3-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 169244325
ethyl 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylate
CID 79374121
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 3-[1-[tert-butyl(dimethyl)silyl]propa-1,2-dienyl]-5-methoxy-2-oxo-1H-indole-3-carboxylate
CID 164685692
ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101498334
diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 582717

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate?
The IUPAC name of ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate (CID 101274716) is ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate?
The canonical SMILES for ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate is CCOC(=O)C1(CC(C)(C)C)CN(C)c2ccc(OC)cc21.
What is the InChIKey of ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate?
The InChIKey is MPBQESOUVLEVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-7-22-16(20)18(11-17(2,3)4)12-19(5)15-9-8-13(21-6)10-14(15)18/h8-10H,7,11-12H2,1-6H3.
What are the key properties of ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate?
ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate is sourced from PubChem (CID 101274716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).