1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid

C21H17N3O4 — CID 171418299

IUPAC1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid
SMILESCC(C)c1cccc(Nc2nc3c(c4ccc(C(=O)O)cc24)C(=O)C(=O)N3)c1
InChIInChI=1S/C21H17N3O4/c1-10(2)11-4-3-5-13(8-11)22-18-15-9-12(21(27)28)6-7-14(15)16-17(25)20(26)24-19(16)23-18/h3-10H,1-2H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyJWIATLNBSWFZOZ-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.93
Rot. Bonds4

About 1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid

1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid (PubChem CID 171418299) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid
PubChem CID171418299
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid
SMILESCC(C)c1cccc(Nc2nc3c(c4ccc(C(=O)O)cc24)C(=O)C(=O)N3)c1
InChIInChI=1S/C21H17N3O4/c1-10(2)11-4-3-5-13(8-11)22-18-15-9-12(21(27)28)6-7-14(15)16-17(25)20(26)24-19(16)23-18/h3-10H,1-2H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyJWIATLNBSWFZOZ-UHFFFAOYSA-N
XLogP3.93
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c][2,7]naphthyridine-2-carboxylic acid
CID 170683343
4-(4-methoxyanilino)-2,3-dioxo-1H-pyrrolo[3,2-c]quinoline-7-carboxylic acid
CID 171470650
6-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-c][1,6]naphthyridine-8-carboxylic acid
CID 170687498
8-(3-propan-2-ylanilino)-2,3,4,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylic acid
CID 171736732
2-methyl-4-N-(3-propan-2-ylphenyl)-1H-imidazole-4,5-diamine
CID 55012235
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
CID 2894714
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine
CID 104787073
4-N-(3-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103323343
1-anilinoisoquinoline-6-carboxylic acid
CID 82571407
3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid
CID 730953
N-(3-propan-2-ylphenyl)-1H-indazole-6-carboxamide
CID 60715255

Frequently Asked Questions

What is the IUPAC name of 1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid?
The IUPAC name of 1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid (CID 171418299) is 1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid.
What is the SMILES notation for 1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid?
The canonical SMILES for 1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid is CC(C)c1cccc(Nc2nc3c(c4ccc(C(=O)O)cc24)C(=O)C(=O)N3)c1.
What is the InChIKey of 1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid?
The InChIKey is JWIATLNBSWFZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-10(2)11-4-3-5-13(8-11)22-18-15-9-12(21(27)28)6-7-14(15)16-17(25)20(26)24-19(16)23-18/h3-10H,1-2H3,(H,27,28)(H2,22,23,24,25,26).
What are the key properties of 1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid?
1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dioxo-5-(3-propan-2-ylanilino)-3H-pyrrolo[2,3-c]isoquinoline-7-carboxylic acid is sourced from PubChem (CID 171418299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).