potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate

C20H21KN2O4 — CID 167776232

IUPACpotassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate
SMILESO=C([O-])CC(CO)C(=O)Nc1ccc(CN2CCc3ccccc32)cc1.[K+]
InChIInChI=1S/C20H22N2O4.K/c23-13-16(11-19(24)25)20(26)21-17-7-5-14(6-8-17)12-22-10-9-15-3-1-2-4-18(15)22;/h1-8,16,23H,9-13H2,(H,21,26)(H,24,25);/q;+1/p-1
InChIKeyZNPFABPFKFNBGF-UHFFFAOYSA-M
MW392.50 g/mol
LogP-2.06
Rot. Bonds7

About potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate

potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate (PubChem CID 167776232) has the molecular formula C20H21KN2O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate.

Molecular Properties

Compound Namepotassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate
PubChem CID167776232
Molecular FormulaC20H21KN2O4
Molecular Weight392.50 g/mol
Exact Mass392.11
IUPAC Namepotassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate
SMILESO=C([O-])CC(CO)C(=O)Nc1ccc(CN2CCc3ccccc32)cc1.[K+]
InChIInChI=1S/C20H22N2O4.K/c23-13-16(11-19(24)25)20(26)21-17-7-5-14(6-8-17)12-22-10-9-15-3-1-2-4-18(15)22;/h1-8,16,23H,9-13H2,(H,21,26)(H,24,25);/q;+1/p-1
InChIKeyZNPFABPFKFNBGF-UHFFFAOYSA-M
XLogP-2.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 5-2.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[4-(2,3-dihydroindol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 119866785
N-(4-acetamidophenyl)-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 46771578
4-amino-N-[4-(2,3-dihydroindol-1-ylmethyl)phenyl]pentanamide
CID 120565087
4-(2,3-dihydroindol-1-ylmethyl)-N-(4-ethylphenyl)benzamide
CID 99953473
N-[4-(2,3-dihydroindol-1-ylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119866796
N-[4-(2,3-dihydroindol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119866803
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
[4-(2,3-dihydroindol-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 38000598
2-(2,3-dihydroindol-1-yl)acetate
CID 6935608
2-(2,3-dihydroindol-1-yl)-N-phenylacetamide
CID 22199878
N-(2,6-diethylphenyl)-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 30394647
N-[4-(2,3-dihydroindol-1-ylmethyl)phenyl]morpholine-3-carboxamide;dihydrochloride
CID 119866777

Frequently Asked Questions

What is the IUPAC name of potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate?
The IUPAC name of potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate (CID 167776232) is potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate.
What is the SMILES notation for potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate?
The canonical SMILES for potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate is O=C([O-])CC(CO)C(=O)Nc1ccc(CN2CCc3ccccc32)cc1.[K+].
What is the InChIKey of potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate?
The InChIKey is ZNPFABPFKFNBGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O4.K/c23-13-16(11-19(24)25)20(26)21-17-7-5-14(6-8-17)12-22-10-9-15-3-1-2-4-18(15)22;/h1-8,16,23H,9-13H2,(H,21,26)(H,24,25);/q;+1/p-1.
What are the key properties of potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate?
potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate has a molecular weight of 392.50 g/mol, XLogP of -2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[4-(2,3-dihydroindol-1-ylmethyl)anilino]-3-(hydroxymethyl)-4-oxobutanoate is sourced from PubChem (CID 167776232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).