4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid

C16H18N2O5 — CID 58172092

IUPAC4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid
SMILESCCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCC(=O)O
InChIInChI=1S/C16H18N2O5/c1-2-23-16(22)14-10(4-3-5-13(19)20)11-8-9(15(17)21)6-7-12(11)18-14/h6-8,18H,2-5H2,1H3,(H2,17,21)(H,19,20)
InChIKeyGDHHPXHDBRWDCJ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.85
Rot. Bonds7

About 4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid

4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid (PubChem CID 58172092) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid
PubChem CID58172092
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid
SMILESCCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCC(=O)O
InChIInChI=1S/C16H18N2O5/c1-2-23-16(22)14-10(4-3-5-13(19)20)11-8-9(15(17)21)6-7-12(11)18-14/h6-8,18H,2-5H2,1H3,(H2,17,21)(H,19,20)
InChIKeyGDHHPXHDBRWDCJ-UHFFFAOYSA-N
XLogP1.85
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
CID 94949097
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate
CID 15531146
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate
CID 66999381
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205

Frequently Asked Questions

What is the IUPAC name of 4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid (CID 58172092) is 4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid is CCOC(=O)c1[nH]c2ccc(C(N)=O)cc2c1CCCC(=O)O.
What is the InChIKey of 4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid?
The InChIKey is GDHHPXHDBRWDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-2-23-16(22)14-10(4-3-5-13(19)20)11-8-9(15(17)21)6-7-12(11)18-14/h6-8,18H,2-5H2,1H3,(H2,17,21)(H,19,20).
What are the key properties of 4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid?
4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 58172092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).