1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid

C17H17N3O2 — CID 126458345

IUPAC1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CNCc2ccccn2)c2ccccc21
InChIInChI=1S/C17H17N3O2/c1-20-15-8-3-2-7-13(15)14(16(20)17(21)22)11-18-10-12-6-4-5-9-19-12/h2-9,18H,10-11H2,1H3,(H,21,22)
InChIKeyMEMYMLITMFQPNJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.56
Rot. Bonds5

About 1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid

1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid (PubChem CID 126458345) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid
PubChem CID126458345
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CNCc2ccccn2)c2ccccc21
InChIInChI=1S/C17H17N3O2/c1-20-15-8-3-2-7-13(15)14(16(20)17(21)22)11-18-10-12-6-4-5-9-19-12/h2-9,18H,10-11H2,1H3,(H,21,22)
InChIKeyMEMYMLITMFQPNJ-UHFFFAOYSA-N
XLogP2.56
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(pyridin-2-ylmethylamino)methyl]indol-1-yl]acetic acid
CID 102535957
3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
CID 163856217
3-[(S)-carboxy-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1-methylindole-2-carboxylic acid
CID 51720080
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
1,5-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)pyrrolo[3,2-c]quinoline-2-carboxamide
CID 5309438
N-[[1-(2-pyridin-2-ylethyl)indol-3-yl]methyl]ethanamine
CID 66409305
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 174160334
1-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)methanamine;oxalic acid
CID 17052907
4-[(pyridin-2-ylmethylamino)methyl]naphthalene-1-carboxamide
CID 141041513
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
4-(3-phenylindazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 20877648

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid (CID 126458345) is 1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid is Cn1c(C(=O)O)c(CNCc2ccccn2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The InChIKey is MEMYMLITMFQPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-20-15-8-3-2-7-13(15)14(16(20)17(21)22)11-18-10-12-6-4-5-9-19-12/h2-9,18H,10-11H2,1H3,(H,21,22).
What are the key properties of 1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid?
1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 126458345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).