5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C25H20F2N4O6 — CID 123966092

IUPAC5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(CO)cc4F)c(F)cc32)c(C)c1C(=O)O
InChIInChI=1S/C25H20F2N4O6/c1-10-18(28-11(2)21(10)24(35)36)7-15-14-6-17(27)20(8-19(14)29-23(15)34)30-25(37)31-22(33)13-4-3-12(9-32)5-16(13)26/h3-8,28,32H,9H2,1-2H3,(H,29,34)(H,35,36)(H2,30,31,33,37)
InChIKeyQSSLFPRKXLUQTN-UHFFFAOYSA-N
MW510.45 g/mol
LogP3.55
Rot. Bonds5

About 5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 123966092) has the molecular formula C25H20F2N4O6 and a molecular weight of 510.45 g/mol. Its IUPAC name is 5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID123966092
Molecular FormulaC25H20F2N4O6
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Name5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(CO)cc4F)c(F)cc32)c(C)c1C(=O)O
InChIInChI=1S/C25H20F2N4O6/c1-10-18(28-11(2)21(10)24(35)36)7-15-14-6-17(27)20(8-19(14)29-23(15)34)30-25(37)31-22(33)13-4-3-12(9-32)5-16(13)26/h3-8,28,32H,9H2,1-2H3,(H,29,34)(H,35,36)(H2,30,31,33,37)
InChIKeyQSSLFPRKXLUQTN-UHFFFAOYSA-N
XLogP3.55
TPSA160.62 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 53.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 123966092) is 5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(CO)cc4F)c(F)cc32)c(C)c1C(=O)O.
What is the InChIKey of 5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is QSSLFPRKXLUQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O6/c1-10-18(28-11(2)21(10)24(35)36)7-15-14-6-17(27)20(8-19(14)29-23(15)34)30-25(37)31-22(33)13-4-3-12(9-32)5-16(13)26/h3-8,28,32H,9H2,1-2H3,(H,29,34)(H,35,36)(H2,30,31,33,37).
What are the key properties of 5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 510.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-6-[[2-fluoro-4-(hydroxymethyl)benzoyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 123966092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).