6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid

C18H22N2O4 — CID 45492699

IUPAC6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid
SMILESCC(=O)c1cn(CC(=O)NCCCCCC(=O)O)c2ccccc12
InChIInChI=1S/C18H22N2O4/c1-13(21)15-11-20(16-8-5-4-7-14(15)16)12-17(22)19-10-6-2-3-9-18(23)24/h4-5,7-8,11H,2-3,6,9-10,12H2,1H3,(H,19,22)(H,23,24)
InChIKeyHLFGXZLLVRATOM-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.61
Rot. Bonds9

About 6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid

6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid (PubChem CID 45492699) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid
PubChem CID45492699
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid
SMILESCC(=O)c1cn(CC(=O)NCCCCCC(=O)O)c2ccccc12
InChIInChI=1S/C18H22N2O4/c1-13(21)15-11-20(16-8-5-4-7-14(15)16)12-17(22)19-10-6-2-3-9-18(23)24/h4-5,7-8,11H,2-3,6,9-10,12H2,1H3,(H,19,22)(H,23,24)
InChIKeyHLFGXZLLVRATOM-UHFFFAOYSA-N
XLogP2.61
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetylindol-1-yl)-N-propylacetamide
CID 117098452
6-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]hexanoic acid
CID 119219776
7-[(2-indol-1-ylacetyl)amino]heptanoic acid
CID 119227491
2-(3-acetylindol-1-yl)-N-tert-butylacetamide
CID 972491
6-[[2-(4-chloroindol-1-yl)acetyl]amino]hexanoic acid
CID 45492894
2-(3-butanoylindol-1-yl)-N-(2-phenylethyl)acetamide
CID 4655442
N-(6-aminohexyl)-2-(3-ethylindol-1-yl)acetamide
CID 142041983
5-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pentanoic acid
CID 175130499
2-(3-acetylindol-1-yl)-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide
CID 56763655
4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid
CID 119170603
2-(3-acetylindol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 1088565
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid (CID 45492699) is 6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid is CC(=O)c1cn(CC(=O)NCCCCCC(=O)O)c2ccccc12.
What is the InChIKey of 6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is HLFGXZLLVRATOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(21)15-11-20(16-8-5-4-7-14(15)16)12-17(22)19-10-6-2-3-9-18(23)24/h4-5,7-8,11H,2-3,6,9-10,12H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid?
6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-acetylindol-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 45492699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).