2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C19H16N2O3 — CID 68579752

IUPAC2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)c1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C19H16N2O3/c22-18(14-3-4-17-13(9-14)5-7-20-17)21-8-6-12-1-2-15(19(23)24)10-16(12)11-21/h1-5,7,9-10,20H,6,8,11H2,(H,23,24)
InChIKeyFKHFKOWTCUOITJ-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.06
Rot. Bonds2

About 2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 68579752) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID68579752
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)c1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C19H16N2O3/c22-18(14-3-4-17-13(9-14)5-7-20-17)21-8-6-12-1-2-15(19(23)24)10-16(12)11-21/h1-5,7,9-10,20H,6,8,11H2,(H,23,24)
InChIKeyFKHFKOWTCUOITJ-UHFFFAOYSA-N
XLogP3.06
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580054
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263970
2-(2-cyclobutyloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535066
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 75433522
2-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535096
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219
[2-(1H-indole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]-phenylmethanone
CID 167847240
1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]pyrrolidin-2-one
CID 126899305
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
1H-indol-5-yl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185245
[4-[(dimethylamino)methyl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 63723758
1H-indol-5-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 63717494

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 68579752) is 2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C(=O)c1ccc3[nH]ccc3c1)CC2.
What is the InChIKey of 2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is FKHFKOWTCUOITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-18(14-3-4-17-13(9-14)5-7-20-17)21-8-6-12-1-2-15(19(23)24)10-16(12)11-21/h1-5,7,9-10,20H,6,8,11H2,(H,23,24).
What are the key properties of 2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 68579752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).