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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Related Compounds

2-[3-[(pyridin-2-ylmethylamino)methyl]indol-1-yl]acetic acid
CID 102535957
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-1-pyridin-3-ylmethanamine
CID 124783741
2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid
CID 83776315
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid
CID 102535959
2-[2-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetic acid
CID 57411895
2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778
2-[3-(ethylaminomethyl)indol-1-yl]acetamide
CID 66409295
3-[3-[(3-pyridin-3-yloxypropylamino)methyl]indol-1-yl]propanamide
CID 46985288
1-phenyl-N-(pyridin-3-ylmethyl)methanamine;N-(pyridin-3-ylmethyl)ethanamine
CID 174270590
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]-1-phenylmethanamine
CID 124895180
N-[(2-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;oxalic acid
CID 17367682

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).