3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid

C23H27N3O3 — CID 86718981

IUPAC3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid
SMILESCN1Cc2c(c3ccccc3n2CCC(=O)O)C(COCc2ccccc2)N1C
InChIInChI=1S/C23H27N3O3/c1-24-14-20-23(18-10-6-7-11-19(18)26(20)13-12-22(27)28)21(25(24)2)16-29-15-17-8-4-3-5-9-17/h3-11,21H,12-16H2,1-2H3,(H,27,28)
InChIKeyWCSPSHTZGRJACG-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.67
Rot. Bonds7

About 3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid

3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid (PubChem CID 86718981) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid
PubChem CID86718981
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid
SMILESCN1Cc2c(c3ccccc3n2CCC(=O)O)C(COCc2ccccc2)N1C
InChIInChI=1S/C23H27N3O3/c1-24-14-20-23(18-10-6-7-11-19(18)26(20)13-12-22(27)28)21(25(24)2)16-29-15-17-8-4-3-5-9-17/h3-11,21H,12-16H2,1-2H3,(H,27,28)
InChIKeyWCSPSHTZGRJACG-UHFFFAOYSA-N
XLogP3.67
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid?
The IUPAC name of 3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid (CID 86718981) is 3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid?
The canonical SMILES for 3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid is CN1Cc2c(c3ccccc3n2CCC(=O)O)C(COCc2ccccc2)N1C.
What is the InChIKey of 3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid?
The InChIKey is WCSPSHTZGRJACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-24-14-20-23(18-10-6-7-11-19(18)26(20)13-12-22(27)28)21(25(24)2)16-29-15-17-8-4-3-5-9-17/h3-11,21H,12-16H2,1-2H3,(H,27,28).
What are the key properties of 3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid?
3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid has a molecular weight of 393.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid is sourced from PubChem (CID 86718981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).