2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C18H15N3O3 — CID 126799296

IUPAC2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C18H15N3O3/c22-17(15-13-7-3-4-8-14(13)19-20-15)21-10-9-11-5-1-2-6-12(11)16(21)18(23)24/h1-8,16H,9-10H2,(H,19,20)(H,23,24)
InChIKeyFICRUELFQVTRBQ-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.39
Rot. Bonds2

About 2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 126799296) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID126799296
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C18H15N3O3/c22-17(15-13-7-3-4-8-14(13)19-20-15)21-10-9-11-5-1-2-6-12(11)16(21)18(23)24/h1-8,16H,9-10H2,(H,19,20)(H,23,24)
InChIKeyFICRUELFQVTRBQ-UHFFFAOYSA-N
XLogP2.39
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212960
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 56913865
(1S)-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129366560
(2S)-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151942
2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62789153
1H-indazol-3-yl(pyrazolidin-1-yl)methanone
CID 170858238
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1H-indazol-3-yl)methanone
CID 43594809
[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 97313577
4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 95330584
2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686661
1H-indazol-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 7595065

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 126799296) is 2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)c1n[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is FICRUELFQVTRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-17(15-13-7-3-4-8-14(13)19-20-15)21-10-9-11-5-1-2-6-12(11)16(21)18(23)24/h1-8,16H,9-10H2,(H,19,20)(H,23,24).
What are the key properties of 2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 321.34 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 126799296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).