4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid

C19H25N3O6S — CID 67534964

IUPAC4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid
SMILESCC(N)OC(=O)CC(C(=O)O)c1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C19H25N3O6S/c1-12(20)28-18(23)9-15(19(24)25)16-10-21-17-5-4-13(8-14(16)17)11-29(26,27)22-6-2-3-7-22/h4-5,8,10,12,15,21H,2-3,6-7,9,11,20H2,1H3,(H,24,25)
InChIKeyCUGBMIFGYNREDP-UHFFFAOYSA-N
MW423.49 g/mol
LogP1.50
Rot. Bonds8

About 4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid

4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid (PubChem CID 67534964) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid
PubChem CID67534964
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid
SMILESCC(N)OC(=O)CC(C(=O)O)c1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C19H25N3O6S/c1-12(20)28-18(23)9-15(19(24)25)16-10-21-17-5-4-13(8-14(16)17)11-29(26,27)22-6-2-3-7-22/h4-5,8,10,12,15,21H,2-3,6-7,9,11,20H2,1H3,(H,24,25)
InChIKeyCUGBMIFGYNREDP-UHFFFAOYSA-N
XLogP1.50
TPSA142.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium
CID 139060330
N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)
CID 67157590
3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid
CID 19417475
2-(5-amino-1H-indol-3-yl)butanoic acid
CID 57352783
3-(5-ethyl-1H-indol-3-yl)butanoic acid
CID 82277503
2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 162623876
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
2-(1H-indol-3-yl)butanedioic acid
CID 588708
methyl 3-amino-2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 158232060
4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 129225134
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
3-(5-ethoxy-1H-indol-3-yl)butanoic acid
CID 82277509

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid?
The IUPAC name of 4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid (CID 67534964) is 4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid.
What is the SMILES notation for 4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid?
The canonical SMILES for 4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid is CC(N)OC(=O)CC(C(=O)O)c1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.
What is the InChIKey of 4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid?
The InChIKey is CUGBMIFGYNREDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-12(20)28-18(23)9-15(19(24)25)16-10-21-17-5-4-13(8-14(16)17)11-29(26,27)22-6-2-3-7-22/h4-5,8,10,12,15,21H,2-3,6-7,9,11,20H2,1H3,(H,24,25).
What are the key properties of 4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid?
4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid has a molecular weight of 423.49 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethoxy)-4-oxo-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]butanoic acid is sourced from PubChem (CID 67534964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).