3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate

C16H17N2O3- — CID 172929289

IUPAC3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate
SMILESCC(=O)N1CCc2c([nH]c3ccccc23)C1CCC(=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-10(19)18-9-8-12-11-4-2-3-5-13(11)17-16(12)14(18)6-7-15(20)21/h2-5,14,17H,6-9H2,1H3,(H,20,21)/p-1
InChIKeyOMAPALJUOCBFHF-UHFFFAOYSA-M
MW285.32 g/mol
LogP1.14
Rot. Bonds3

About 3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate

3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate (PubChem CID 172929289) has the molecular formula C16H17N2O3- and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate.

Molecular Properties

Compound Name3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate
PubChem CID172929289
Molecular FormulaC16H17N2O3-
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate
SMILESCC(=O)N1CCc2c([nH]c3ccccc23)C1CCC(=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-10(19)18-9-8-12-11-4-2-3-5-13(11)17-16(12)14(18)6-7-15(20)21/h2-5,14,17H,6-9H2,1H3,(H,20,21)/p-1
InChIKeyOMAPALJUOCBFHF-UHFFFAOYSA-M
XLogP1.14
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
1-[4-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]piperidin-1-yl]ethanone
CID 126459931
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
CID 90810083
4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one
CID 23239772
methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
CID 110666295

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate?
The IUPAC name of 3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate (CID 172929289) is 3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate.
What is the SMILES notation for 3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate?
The canonical SMILES for 3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate is CC(=O)N1CCc2c([nH]c3ccccc23)C1CCC(=O)[O-].
What is the InChIKey of 3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate?
The InChIKey is OMAPALJUOCBFHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N2O3/c1-10(19)18-9-8-12-11-4-2-3-5-13(11)17-16(12)14(18)6-7-15(20)21/h2-5,14,17H,6-9H2,1H3,(H,20,21)/p-1.
What are the key properties of 3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate?
3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate has a molecular weight of 285.32 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate is sourced from PubChem (CID 172929289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).