6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid

C15H18N2O5 — CID 171883879

IUPAC6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
SMILESCC(=O)NCCC(O)C(O)c1ccc2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C15H18N2O5/c1-8(18)16-5-4-13(19)14(20)10-3-2-9-6-12(15(21)22)17-11(9)7-10/h2-3,6-7,13-14,17,19-20H,4-5H2,1H3,(H,16,18)(H,21,22)
InChIKeyZXTUYHQLJGAOSN-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.79
Rot. Bonds6

About 6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid

6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid (PubChem CID 171883879) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
PubChem CID171883879
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
SMILESCC(=O)NCCC(O)C(O)c1ccc2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C15H18N2O5/c1-8(18)16-5-4-13(19)14(20)10-3-2-9-6-12(15(21)22)17-11(9)7-10/h2-3,6-7,13-14,17,19-20H,4-5H2,1H3,(H,16,18)(H,21,22)
InChIKeyZXTUYHQLJGAOSN-UHFFFAOYSA-N
XLogP0.79
TPSA122.65 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,4-dihydroxy-4-(1H-indol-5-yl)butyl]acetamide
CID 171883218
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid
CID 171878661
N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884139
N-[3,4-dihydroxy-4-(2-methyl-4-oxo-3H-quinazolin-6-yl)butyl]acetamide
CID 171883870
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
N-[4-(1-benzothiophen-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171883191
N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882761
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882949
N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide
CID 171883814

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid (CID 171883879) is 6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid is CC(=O)NCCC(O)C(O)c1ccc2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid?
The InChIKey is ZXTUYHQLJGAOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-8(18)16-5-4-13(19)14(20)10-3-2-9-6-12(15(21)22)17-11(9)7-10/h2-3,6-7,13-14,17,19-20H,4-5H2,1H3,(H,16,18)(H,21,22).
What are the key properties of 6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid?
6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171883879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).