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

C25H21FN4O6 — CID 71816017

IUPAC5-[(Z)-[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)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)c(F)c1
InChIInChI=1S/C25H21FN4O6/c1-11-19(27-12(2)21(11)24(33)34)10-17-15-6-4-13(8-20(15)29-23(17)32)28-25(35)30-22(31)16-7-5-14(36-3)9-18(16)26/h4-10,27H,1-3H3,(H,29,32)(H,33,34)(H2,28,30,31,35)/b17-10-
InChIKeyRVVGEXZEXCMBCG-YVLHZVERSA-N
MW492.46 g/mol
LogP3.93
Rot. Bonds5

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

5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 71816017) has the molecular formula C25H21FN4O6 and a molecular weight of 492.46 g/mol. Its IUPAC name is 5-[(Z)-[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)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID71816017
Molecular FormulaC25H21FN4O6
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name5-[(Z)-[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)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)c(F)c1
InChIInChI=1S/C25H21FN4O6/c1-11-19(27-12(2)21(11)24(33)34)10-17-15-6-4-13(8-20(15)29-23(17)32)28-25(35)30-22(31)16-7-5-14(36-3)9-18(16)26/h4-10,27H,1-3H3,(H,29,32)(H,33,34)(H2,28,30,31,35)/b17-10-
InChIKeyRVVGEXZEXCMBCG-YVLHZVERSA-N
XLogP3.93
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 53.93
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)-[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)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 71816017) is 5-[(Z)-[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)-[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)-[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)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)c(F)c1.
What is the InChIKey of 5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is RVVGEXZEXCMBCG-YVLHZVERSA-N. The full InChI is InChI=1S/C25H21FN4O6/c1-11-19(27-12(2)21(11)24(33)34)10-17-15-6-4-13(8-20(15)29-23(17)32)28-25(35)30-22(31)16-7-5-14(36-3)9-18(16)26/h4-10,27H,1-3H3,(H,29,32)(H,33,34)(H2,28,30,31,35)/b17-10-.
What are the key properties of 5-[(Z)-[6-[(2-fluoro-4-methoxybenzoyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[(Z)-[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 492.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[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 71816017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).