methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate

C22H28N2O3 — CID 110666295

IUPACmethyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2c([nH]c3ccccc23)C1C1CCCCC1
InChIInChI=1S/C22H28N2O3/c1-27-20(26)12-11-19(25)24-14-13-17-16-9-5-6-10-18(16)23-21(17)22(24)15-7-3-2-4-8-15/h5-6,9-10,15,22-23H,2-4,7-8,11-14H2,1H3
InChIKeyLPZMDEKMXCXZCD-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.13
Rot. Bonds4

About methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate

methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate (PubChem CID 110666295) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
PubChem CID110666295
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namemethyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2c([nH]c3ccccc23)C1C1CCCCC1
InChIInChI=1S/C22H28N2O3/c1-27-20(26)12-11-19(25)24-14-13-17-16-9-5-6-10-18(16)23-21(17)22(24)15-7-3-2-4-8-15/h5-6,9-10,15,22-23H,2-4,7-8,11-14H2,1H3
InChIKeyLPZMDEKMXCXZCD-UHFFFAOYSA-N
XLogP4.13
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one
CID 45191530
3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 42456274
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
CID 45245556
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94676881
methyl 2-(2,3,4,9-tetrahydro-1H-carbazol-1-ylamino)acetate
CID 65333695
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate (CID 110666295) is methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate is COC(=O)CCC(=O)N1CCc2c([nH]c3ccccc23)C1C1CCCCC1.
What is the InChIKey of methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate?
The InChIKey is LPZMDEKMXCXZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-27-20(26)12-11-19(25)24-14-13-17-16-9-5-6-10-18(16)23-21(17)22(24)15-7-3-2-4-8-15/h5-6,9-10,15,22-23H,2-4,7-8,11-14H2,1H3.
What are the key properties of methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate?
methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate has a molecular weight of 368.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate is sourced from PubChem (CID 110666295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).