2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

C19H24N2O3 — CID 11681442

IUPAC2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCCCCCC(=O)N1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C19H24N2O3/c1-2-3-4-9-18(22)20-11-10-17-15(12-20)14-7-5-6-8-16(14)21(17)13-19(23)24/h5-8H,2-4,9-13H2,1H3,(H,23,24)
InChIKeySQRAGDYNURAFHV-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.19
Rot. Bonds6

About 2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 11681442) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID11681442
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCCCCCC(=O)N1CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C19H24N2O3/c1-2-3-4-9-18(22)20-11-10-17-15(12-20)14-7-5-6-8-16(14)21(17)13-19(23)24/h5-8H,2-4,9-13H2,1H3,(H,23,24)
InChIKeySQRAGDYNURAFHV-UHFFFAOYSA-N
XLogP3.19
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 11681442) is 2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is CCCCCC(=O)N1CCc2c(c3ccccc3n2CC(=O)O)C1.
What is the InChIKey of 2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is SQRAGDYNURAFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-2-3-4-9-18(22)20-11-10-17-15(12-20)14-7-5-6-8-16(14)21(17)13-19(23)24/h5-8H,2-4,9-13H2,1H3,(H,23,24).
What are the key properties of 2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 328.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexanoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 11681442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).