2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid

C23H19FN4O3 — CID 136504128

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2c[nH]c3cc(F)ccc23)ccc1C(=O)O
InChIInChI=1S/C23H19FN4O3/c1-13-3-4-14(2)28(13)21-9-15(5-7-19(21)23(30)31)22(29)27-26-12-16-11-25-20-10-17(24)6-8-18(16)20/h3-12,25H,1-2H3,(H,27,29)(H,30,31)/b26-12+
InChIKeyPCJABKUOZQSYJC-RPPGKUMJSA-N
MW418.43 g/mol
LogP4.18
Rot. Bonds5

About 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid (PubChem CID 136504128) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
PubChem CID136504128
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2c[nH]c3cc(F)ccc23)ccc1C(=O)O
InChIInChI=1S/C23H19FN4O3/c1-13-3-4-14(2)28(13)21-9-15(5-7-19(21)23(30)31)22(29)27-26-12-16-11-25-20-10-17(24)6-8-18(16)20/h3-12,25H,1-2H3,(H,27,29)(H,30,31)/b26-12+
InChIKeyPCJABKUOZQSYJC-RPPGKUMJSA-N
XLogP4.18
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid (CID 136504128) is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2c[nH]c3cc(F)ccc23)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid?
The InChIKey is PCJABKUOZQSYJC-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-13-3-4-14(2)28(13)21-9-15(5-7-19(21)23(30)31)22(29)27-26-12-16-11-25-20-10-17(24)6-8-18(16)20/h3-12,25H,1-2H3,(H,27,29)(H,30,31)/b26-12+.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid has a molecular weight of 418.43 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 136504128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).