ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate

C25H27N3O5 — CID 29147465

IUPACethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCC(=O)N2CCc3[nH]c4ccc(OC)cc4c3C2)cc1
InChIInChI=1S/C25H27N3O5/c1-3-33-25(31)16-4-6-17(7-5-16)26-23(29)10-11-24(30)28-13-12-22-20(15-28)19-14-18(32-2)8-9-21(19)27-22/h4-9,14,27H,3,10-13,15H2,1-2H3,(H,26,29)
InChIKeyNLTSKJVCPXMRTG-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.66
Rot. Bonds7

About ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate

ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate (PubChem CID 29147465) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate
PubChem CID29147465
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Nameethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCC(=O)N2CCc3[nH]c4ccc(OC)cc4c3C2)cc1
InChIInChI=1S/C25H27N3O5/c1-3-33-25(31)16-4-6-17(7-5-16)26-23(29)10-11-24(30)28-13-12-22-20(15-28)19-14-18(32-2)8-9-21(19)27-22/h4-9,14,27H,3,10-13,15H2,1-2H3,(H,26,29)
InChIKeyNLTSKJVCPXMRTG-UHFFFAOYSA-N
XLogP3.66
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 45490738
N-(furan-2-ylmethyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 29147936
4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
CID 42648818
N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 29147734
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 46969560
N-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butanamide
CID 29147256

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate (CID 29147465) is ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CCC(=O)N2CCc3[nH]c4ccc(OC)cc4c3C2)cc1.
What is the InChIKey of ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is NLTSKJVCPXMRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-33-25(31)16-4-6-17(7-5-16)26-23(29)10-11-24(30)28-13-12-22-20(15-28)19-14-18(32-2)8-9-21(19)27-22/h4-9,14,27H,3,10-13,15H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate?
ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 449.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 29147465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).