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

C25H20F2N4O6 — CID 71816016

IUPAC5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)c(F)c1
InChIInChI=1S/C25H20F2N4O6/c1-10-18(28-11(2)21(10)24(34)35)8-15-14-7-17(27)20(9-19(14)29-23(15)33)30-25(36)31-22(32)13-5-4-12(37-3)6-16(13)26/h4-9,28H,1-3H3,(H,29,33)(H,34,35)(H2,30,31,32,36)/b15-8-
InChIKeyORAPIBKWDRGVHK-NVNXTCNLSA-N
MW510.45 g/mol
LogP4.07
Rot. Bonds5

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

5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 71816016) has the molecular formula C25H20F2N4O6 and a molecular weight of 510.45 g/mol. Its IUPAC name is 5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID71816016
Molecular FormulaC25H20F2N4O6
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Name5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)c(F)c1
InChIInChI=1S/C25H20F2N4O6/c1-10-18(28-11(2)21(10)24(34)35)8-15-14-7-17(27)20(9-19(14)29-23(15)33)30-25(36)31-22(32)13-5-4-12(37-3)6-16(13)26/h4-9,28H,1-3H3,(H,29,33)(H,34,35)(H2,30,31,32,36)/b15-8-
InChIKeyORAPIBKWDRGVHK-NVNXTCNLSA-N
XLogP4.07
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 54.07
H-Bond Donors ≤ 55
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-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 71816016) is 5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is COc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)c(F)c1.
What is the InChIKey of 5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is ORAPIBKWDRGVHK-NVNXTCNLSA-N. The full InChI is InChI=1S/C25H20F2N4O6/c1-10-18(28-11(2)21(10)24(34)35)8-15-14-7-17(27)20(9-19(14)29-23(15)33)30-25(36)31-22(32)13-5-4-12(37-3)6-16(13)26/h4-9,28H,1-3H3,(H,29,33)(H,34,35)(H2,30,31,32,36)/b15-8-.
What are the key properties of 5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)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 4.07, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[5-fluoro-6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 71816016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).