tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate

C21H28N2O4 — CID 14683692

IUPACtert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
SMILESCOC(=O)CC1c2[nH]c3ccccc3c2CCN1CCC(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O4/c1-21(2,3)27-18(24)10-12-23-11-9-15-14-7-5-6-8-16(14)22-20(15)17(23)13-19(25)26-4/h5-8,17,22H,9-13H2,1-4H3
InChIKeySJVGJSWHLIJVFV-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate

tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate (PubChem CID 14683692) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
PubChem CID14683692
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nametert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
SMILESCOC(=O)CC1c2[nH]c3ccccc3c2CCN1CCC(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O4/c1-21(2,3)27-18(24)10-12-23-11-9-15-14-7-5-6-8-16(14)22-20(15)17(23)13-19(25)26-4/h5-8,17,22H,9-13H2,1-4H3
InChIKeySJVGJSWHLIJVFV-UHFFFAOYSA-N
XLogP3.36
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one
CID 23239772
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 100937961
2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
CID 68562428
methyl 1-tert-butylperoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 14910882
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 85409758
methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
CID 110666295
tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 142446377
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]butanoate
CID 101025868
tert-butyl N-(2,3,4,9-tetrahydro-1H-carbazol-1-ylamino)carbamate
CID 107236657

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate (CID 14683692) is tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate is COC(=O)CC1c2[nH]c3ccccc3c2CCN1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate?
The InChIKey is SJVGJSWHLIJVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-21(2,3)27-18(24)10-12-23-11-9-15-14-7-5-6-8-16(14)22-20(15)17(23)13-19(25)26-4/h5-8,17,22H,9-13H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate?
tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate has a molecular weight of 372.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate is sourced from PubChem (CID 14683692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).