ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine

C80H102F3N11O15 — CID 157347890

About ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine

ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine (PubChem CID 157347890) has the molecular formula C80H102F3N11O15 and a molecular weight of 1514.75 g/mol. Its IUPAC name is ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine.

Molecular Properties

• Compound Name: ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine
• PubChem CID: 157347890
• Molecular Formula: C80H102F3N11O15
• Molecular Weight: 1514.75 g/mol
• Exact Mass: 1513.75
• IUPAC Name: ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine
• SMILES: C.C.CCO.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC1CCOCC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC1CCOCC1.Cc1[nH]c(C=O)c(C)c1C(=O)NC1CCOCC1.Cc1[nH]c(C=O)c(C)c1C(=O)O.NC1CCOCC1.O=C1Cc2cc(F)ccc2N1
• InChI: InChI=1S/2C21H22FN3O3.C13H18N2O3.C8H6FNO.C8H9NO3.C5H11NO.C2H6O.2CH4/c2*1-11-18(10-16-15-9-13(22)3-4-17(15)25-20(16)26)23-12(2)19(11)21(27)24-14-5-7-28-8-6-14;1-8-11(7-16)14-9(2)12(8)13(17)15-10-3-5-18-6-4-10;9-6-1-2-7-5(3-6)4-8(11)10-7;1-4-6(3-10)9-5(2)7(4)8(11)12;6-5-1-3-7-4-2-5;1-2-3;;/h2*3-4,9-10,14,23H,5-8H2,1-2H3,(H,24,27)(H,25,26);7,10,14H,3-6H2,1-2H3,(H,15,17);1-3H,4H2,(H,10,11);3,9H,1-2H3,(H,11,12);5H,1-4,6H2;3H,2H2,1H3;2*1H4/b2*16-10-
• InChIKey: BHEMRTSBWAGCLF-HXGOXVSUSA-N
• XLogP: 11.55
• TPSA: 392.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1514.75
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine?

The IUPAC name of ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine (CID 157347890) is ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine.

What is the SMILES notation for ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine?

The canonical SMILES for ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine is C.C.CCO.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC1CCOCC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC1CCOCC1.Cc1[nH]c(C=O)c(C)c1C(=O)NC1CCOCC1.Cc1[nH]c(C=O)c(C)c1C(=O)O.NC1CCOCC1.O=C1Cc2cc(F)ccc2N1.

What is the InChIKey of ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine?

The InChIKey is BHEMRTSBWAGCLF-HXGOXVSUSA-N. The full InChI is InChI=1S/2C21H22FN3O3.C13H18N2O3.C8H6FNO.C8H9NO3.C5H11NO.C2H6O.2CH4/c2*1-11-18(10-16-15-9-13(22)3-4-17(15)25-20(16)26)23-12(2)19(11)21(27)24-14-5-7-28-8-6-14;1-8-11(7-16)14-9(2)12(8)13(17)15-10-3-5-18-6-4-10;9-6-1-2-7-5(3-6)4-8(11)10-7;1-4-6(3-10)9-5(2)7(4)8(11)12;6-5-1-3-7-4-2-5;1-2-3;;/h2*3-4,9-10,14,23H,5-8H2,1-2H3,(H,24,27)(H,25,26);7,10,14H,3-6H2,1-2H3,(H,15,17);1-3H,4H2,(H,10,11);3,9H,1-2H3,(H,11,12);5H,1-4,6H2;3H,2H2,1H3;2*1H4/b2*16-10-;;;;;;;.

What are the key properties of ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine?

ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine has a molecular weight of 1514.75 g/mol, XLogP of 11.55, 11 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;5-fluoro-1,3-dihydroindol-2-one;bis(5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide);5-formyl-2,4-dimethyl-N-(oxan-4-yl)-1H-pyrrole-3-carboxamide;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;methane;oxan-4-amine is sourced from PubChem (CID 157347890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).