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

C15H20N2O3 — CID 102535959

IUPAC2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid
SMILESCOCCCNCc1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C15H20N2O3/c1-20-8-4-7-16-9-12-10-17(11-15(18)19)14-6-3-2-5-13(12)14/h2-3,5-6,10,16H,4,7-9,11H2,1H3,(H,18,19)
InChIKeyOQQCOCHTYRURTD-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.85
Rot. Bonds8

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

2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid (PubChem CID 102535959) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid
PubChem CID102535959
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid
SMILESCOCCCNCc1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C15H20N2O3/c1-20-8-4-7-16-9-12-10-17(11-15(18)19)14-6-3-2-5-13(12)14/h2-3,5-6,10,16H,4,7-9,11H2,1H3,(H,18,19)
InChIKeyOQQCOCHTYRURTD-UHFFFAOYSA-N
XLogP1.85
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.85
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

3-methoxy-N-[(1-propylindol-3-yl)methyl]propan-1-amine
CID 94074135
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3-methoxypropan-1-amine
CID 124788822
5-[3-[(2-methoxyethylamino)methyl]indol-1-yl]pentan-1-ol
CID 66401335
2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid
CID 83776315
N-[(1-ethylindol-3-yl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843757
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
3-[3-[(2-methoxyethylamino)methyl]indol-1-yl]-N,N-dimethylpropan-1-amine
CID 114526179
2-[3-[(pyridin-2-ylmethylamino)methyl]indol-1-yl]acetic acid
CID 102535957
N-methyl-2-[3-(propylaminomethyl)indol-1-yl]acetamide
CID 66410167
2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid
CID 102535946
ethyl 4-[(1-ethylindol-3-yl)methylamino]butanoate
CID 65072333
2-[3-(ethylaminomethyl)indol-1-yl]acetamide
CID 66409295

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid (CID 102535959) is 2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid is COCCCNCc1cn(CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid?
The InChIKey is OQQCOCHTYRURTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-20-8-4-7-16-9-12-10-17(11-15(18)19)14-6-3-2-5-13(12)14/h2-3,5-6,10,16H,4,7-9,11H2,1H3,(H,18,19).
What are the key properties of 2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid?
2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid has a molecular weight of 276.34 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methoxypropylamino)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 102535959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).