2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid

C17H17N3O2 — CID 102535946

IUPAC2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNCc2cccnc2)c2ccccc21
InChIInChI=1S/C17H17N3O2/c21-17(22)12-20-11-14(15-5-1-2-6-16(15)20)10-19-9-13-4-3-7-18-8-13/h1-8,11,19H,9-10,12H2,(H,21,22)
InChIKeyVTHXBUZJEQHZSS-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.41
Rot. Bonds6

About 2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid

2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid (PubChem CID 102535946) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid
PubChem CID102535946
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNCc2cccnc2)c2ccccc21
InChIInChI=1S/C17H17N3O2/c21-17(22)12-20-11-14(15-5-1-2-6-16(15)20)10-19-9-13-4-3-7-18-8-13/h1-8,11,19H,9-10,12H2,(H,21,22)
InChIKeyVTHXBUZJEQHZSS-UHFFFAOYSA-N
XLogP2.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid (CID 102535946) is 2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(CNCc2cccnc2)c2ccccc21.
What is the InChIKey of 2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid?
The InChIKey is VTHXBUZJEQHZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-17(22)12-20-11-14(15-5-1-2-6-16(15)20)10-19-9-13-4-3-7-18-8-13/h1-8,11,19H,9-10,12H2,(H,21,22).
What are the key properties of 2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid?
2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 102535946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).