1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid

C14H18N2O3S — CID 87851999

IUPAC1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid
SMILESCCC(N1CCc2c([nH]c3ccccc23)C1)S(=O)(=O)O
InChIInChI=1S/C14H18N2O3S/c1-2-14(20(17,18)19)16-8-7-11-10-5-3-4-6-12(10)15-13(11)9-16/h3-6,14-15H,2,7-9H2,1H3,(H,17,18,19)
InChIKeyIITCWNKTHHIUGX-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.15
Rot. Bonds3

About 1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid

1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid (PubChem CID 87851999) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid
PubChem CID87851999
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid
SMILESCCC(N1CCc2c([nH]c3ccccc23)C1)S(=O)(=O)O
InChIInChI=1S/C14H18N2O3S/c1-2-14(20(17,18)19)16-8-7-11-10-5-3-4-6-12(10)15-13(11)9-16/h3-6,14-15H,2,7-9H2,1H3,(H,17,18,19)
InChIKeyIITCWNKTHHIUGX-UHFFFAOYSA-N
XLogP2.15
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
N-methyl-N-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)acetamide
CID 130265518
2-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
2-(2-bromophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089894
2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile
CID 23936331
2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen
CID 143420706

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid?
The IUPAC name of 1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid (CID 87851999) is 1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid is CCC(N1CCc2c([nH]c3ccccc23)C1)S(=O)(=O)O.
What is the InChIKey of 1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid?
The InChIKey is IITCWNKTHHIUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-14(20(17,18)19)16-8-7-11-10-5-3-4-6-12(10)15-13(11)9-16/h3-6,14-15H,2,7-9H2,1H3,(H,17,18,19).
What are the key properties of 1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid?
1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid has a molecular weight of 294.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 87851999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).