ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol

C37H69FN6O6 — CID 143059262

IUPACethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol
SMILESCC.CC.CC(O)CC(C)O.CCN(C)CCNC=O.CCNC.CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CO
InChIInChI=1S/C18H18FN3O2.C6H14N2O.C5H12O2.C3H9N.2C2H6.CH4O/c1-4-20-18(24)16-9(2)15(21-10(16)3)8-13-12-7-11(19)5-6-14(12)22-17(13)23;1-3-8(2)5-4-7-6-9;1-4(6)3-5(2)7;1-3-4-2;3*1-2/h5-8,21H,4H2,1-3H3,(H,20,24)(H,22,23);6H,3-5H2,1-2H3,(H,7,9);4-7H,3H2,1-2H3;4H,3H2,1-2H3;2*1-2H3;2H,1H3/b13-8-;;;;;;
InChIKeyFGISILQXFYFDPA-DULHVBCPSA-N
MW712.99 g/mol
LogP4.72
Rot. Bonds11

About ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol

ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol (PubChem CID 143059262) has the molecular formula C37H69FN6O6 and a molecular weight of 712.99 g/mol. Its IUPAC name is ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol.

Molecular Properties

Compound Nameethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol
PubChem CID143059262
Molecular FormulaC37H69FN6O6
Molecular Weight712.99 g/mol
Exact Mass712.53
IUPAC Nameethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol
SMILESCC.CC.CC(O)CC(C)O.CCN(C)CCNC=O.CCNC.CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CO
InChIInChI=1S/C18H18FN3O2.C6H14N2O.C5H12O2.C3H9N.2C2H6.CH4O/c1-4-20-18(24)16-9(2)15(21-10(16)3)8-13-12-7-11(19)5-6-14(12)22-17(13)23;1-3-8(2)5-4-7-6-9;1-4(6)3-5(2)7;1-3-4-2;3*1-2/h5-8,21H,4H2,1-3H3,(H,20,24)(H,22,23);6H,3-5H2,1-2H3,(H,7,9);4-7H,3H2,1-2H3;4H,3H2,1-2H3;2*1-2H3;2H,1H3/b13-8-;;;;;;
InChIKeyFGISILQXFYFDPA-DULHVBCPSA-N
XLogP4.72
TPSA179.05 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.99
LogP ≤ 54.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol?
The IUPAC name of ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol (CID 143059262) is ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol.
What is the SMILES notation for ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol?
The canonical SMILES for ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol is CC.CC.CC(O)CC(C)O.CCN(C)CCNC=O.CCNC.CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.CO.
What is the InChIKey of ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol?
The InChIKey is FGISILQXFYFDPA-DULHVBCPSA-N. The full InChI is InChI=1S/C18H18FN3O2.C6H14N2O.C5H12O2.C3H9N.2C2H6.CH4O/c1-4-20-18(24)16-9(2)15(21-10(16)3)8-13-12-7-11(19)5-6-14(12)22-17(13)23;1-3-8(2)5-4-7-6-9;1-4(6)3-5(2)7;1-3-4-2;3*1-2/h5-8,21H,4H2,1-3H3,(H,20,24)(H,22,23);6H,3-5H2,1-2H3,(H,7,9);4-7H,3H2,1-2H3;4H,3H2,1-2H3;2*1-2H3;2H,1H3/b13-8-;;;;;;.
What are the key properties of ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol?
ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol has a molecular weight of 712.99 g/mol, XLogP of 4.72, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;N-[2-[ethyl(methyl)amino]ethyl]formamide;methanol;N-methylethanamine;pentane-2,4-diol is sourced from PubChem (CID 143059262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).