3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid

C15H15N3O3 — CID 69008800

IUPAC3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid
SMILESCOC1(Nc2ccncc2)c2ccccc2NC1C(=O)O
InChIInChI=1S/C15H15N3O3/c1-21-15(18-10-6-8-16-9-7-10)11-4-2-3-5-12(11)17-13(15)14(19)20/h2-9,13,17H,1H3,(H,16,18)(H,19,20)
InChIKeyFHANUJDKYPYLJI-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.87
Rot. Bonds4

About 3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid

3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid (PubChem CID 69008800) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid
PubChem CID69008800
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid
SMILESCOC1(Nc2ccncc2)c2ccccc2NC1C(=O)O
InChIInChI=1S/C15H15N3O3/c1-21-15(18-10-6-8-16-9-7-10)11-4-2-3-5-12(11)17-13(15)14(19)20/h2-9,13,17H,1H3,(H,16,18)(H,19,20)
InChIKeyFHANUJDKYPYLJI-UHFFFAOYSA-N
XLogP1.87
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid?
The IUPAC name of 3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid (CID 69008800) is 3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid?
The canonical SMILES for 3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid is COC1(Nc2ccncc2)c2ccccc2NC1C(=O)O.
What is the InChIKey of 3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid?
The InChIKey is FHANUJDKYPYLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-21-15(18-10-6-8-16-9-7-10)11-4-2-3-5-12(11)17-13(15)14(19)20/h2-9,13,17H,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid?
3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-(pyridin-4-ylamino)-1,2-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 69008800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).