3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid

C21H19N3O2 — CID 139211454

IUPAC3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCn2c3ccccc3c3ccncc32)c1
InChIInChI=1S/C21H19N3O2/c25-21(26)16-5-3-4-15(12-16)13-23-10-11-24-19-7-2-1-6-17(19)18-8-9-22-14-20(18)24/h1-9,12,14,23H,10-11,13H2,(H,25,26)
InChIKeyXWDNEFSGELXBCJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.68
Rot. Bonds6

About 3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid

3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid (PubChem CID 139211454) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid
PubChem CID139211454
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCn2c3ccccc3c3ccncc32)c1
InChIInChI=1S/C21H19N3O2/c25-21(26)16-5-3-4-15(12-16)13-23-10-11-24-19-7-2-1-6-17(19)18-8-9-22-14-20(18)24/h1-9,12,14,23H,10-11,13H2,(H,25,26)
InChIKeyXWDNEFSGELXBCJ-UHFFFAOYSA-N
XLogP3.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.68
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

9-(2-phenylethyl)pyrido[3,4-b]indole
CID 162417840
3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 103263491
N-(pyrido[3,4-b]indol-9-ylmethyl)benzenecarbothioamide
CID 88968342
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid
CID 122030247
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
CID 122030496
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole
CID 141321511
3-phenyl-1-pyrido[3,4-b]indol-9-ylpropan-1-one
CID 174549736
3-[(2-pyrazol-1-ylethylamino)methyl]benzamide
CID 61462987

Frequently Asked Questions

What is the IUPAC name of 3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid?
The IUPAC name of 3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid (CID 139211454) is 3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid is O=C(O)c1cccc(CNCCn2c3ccccc3c3ccncc32)c1.
What is the InChIKey of 3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid?
The InChIKey is XWDNEFSGELXBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c25-21(26)16-5-3-4-15(12-16)13-23-10-11-24-19-7-2-1-6-17(19)18-8-9-22-14-20(18)24/h1-9,12,14,23H,10-11,13H2,(H,25,26).
What are the key properties of 3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid?
3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid has a molecular weight of 345.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pyrido[3,4-b]indol-9-ylethylamino)methyl]benzoic acid is sourced from PubChem (CID 139211454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).