N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid

C29H33FN4O5 — CID 67511624

About N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid

N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid (PubChem CID 67511624) has the molecular formula C29H33FN4O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid
• PubChem CID: 67511624
• Molecular Formula: C29H33FN4O5
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C.O=C(O)c1ccccc1O
• InChI: InChI=1S/C22H27FN4O2.C7H6O3/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;8-6-4-2-1-3-5(6)7(9)10/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);1-4,8H,(H,9,10)
• InChIKey: WLJFSQIFYFWXFA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 134.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid?

The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid (CID 67511624) is N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid?

The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C.O=C(O)c1ccccc1O.

What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid?

The InChIKey is WLJFSQIFYFWXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2.C7H6O3/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;8-6-4-2-1-3-5(6)7(9)10/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);1-4,8H,(H,9,10).

What are the key properties of N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid?

N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid has a molecular weight of 536.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid is sourced from PubChem (CID 67511624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).