cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate

C37H49N3O5 — CID 157263037

IUPACcyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate
SMILESCCOCC(=O)CCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1CN(C)[C@H](C(=O)OC1CCCC1)c1ccccc1
InChIInChI=1S/C37H49N3O5/c1-3-44-26-28(41)17-9-4-5-10-22-34(42)40-24-23-31-30-20-13-14-21-32(30)38-35(31)33(40)25-39(2)36(27-15-7-6-8-16-27)37(43)45-29-18-11-12-19-29/h6-8,13-16,20-21,29,33,36,38H,3-5,9-12,17-19,22-26H2,1-2H3/t33?,36-/m0/s1
InChIKeyAXRKSAWFZPCQFZ-CRGCAJGSSA-N
MW615.82 g/mol
LogP6.70
Rot. Bonds16

About cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate

cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate (PubChem CID 157263037) has the molecular formula C37H49N3O5 and a molecular weight of 615.82 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate
PubChem CID157263037
Molecular FormulaC37H49N3O5
Molecular Weight615.82 g/mol
Exact Mass615.37
IUPAC Namecyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate
SMILESCCOCC(=O)CCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1CN(C)[C@H](C(=O)OC1CCCC1)c1ccccc1
InChIInChI=1S/C37H49N3O5/c1-3-44-26-28(41)17-9-4-5-10-22-34(42)40-24-23-31-30-20-13-14-21-32(30)38-35(31)33(40)25-39(2)36(27-15-7-6-8-16-27)37(43)45-29-18-11-12-19-29/h6-8,13-16,20-21,29,33,36,38H,3-5,9-12,17-19,22-26H2,1-2H3/t33?,36-/m0/s1
InChIKeyAXRKSAWFZPCQFZ-CRGCAJGSSA-N
XLogP6.70
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methylamino]-2-phenylacetate
CID 15941545
cyclopentyl (2S)-2-[[2-[(9-ethoxy-8-oxononanoyl)amino]phenyl]methyl-methylamino]-2-phenylacetate
CID 123258920
cyclopentyl (2S)-2-(methylamino)-2-phenylacetate;N-hydroxy-8-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-8-oxooctanamide
CID 143322204
benzyl 1-[[[(1S)-2-cyclopentyloxy-2-oxo-1-phenylethyl]amino]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67052642
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
ethyl 1-(2-phenylethynyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 132523369
5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
CID 45168683
methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
CID 126738731
1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730422
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
CID 110666295

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate?
The IUPAC name of cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate (CID 157263037) is cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate.
What is the SMILES notation for cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate?
The canonical SMILES for cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate is CCOCC(=O)CCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1CN(C)[C@H](C(=O)OC1CCCC1)c1ccccc1.
What is the InChIKey of cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate?
The InChIKey is AXRKSAWFZPCQFZ-CRGCAJGSSA-N. The full InChI is InChI=1S/C37H49N3O5/c1-3-44-26-28(41)17-9-4-5-10-22-34(42)40-24-23-31-30-20-13-14-21-32(30)38-35(31)33(40)25-39(2)36(27-15-7-6-8-16-27)37(43)45-29-18-11-12-19-29/h6-8,13-16,20-21,29,33,36,38H,3-5,9-12,17-19,22-26H2,1-2H3/t33?,36-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate?
cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate has a molecular weight of 615.82 g/mol, XLogP of 6.70, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[2-(9-ethoxy-8-oxononanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl-methylamino]-2-phenylacetate is sourced from PubChem (CID 157263037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).