5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

C25H33FN4O2 — CID 54585136

IUPAC5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(F)cc32)c1C
InChIInChI=1S/C25H33FN4O2/c1-7-29(8-2)25(32)23-16(3)21(27-17(23)4)15-20-19-14-18(26)10-11-22(19)30(24(20)31)13-9-12-28(5)6/h10-11,14-15,27H,7-9,12-13H2,1-6H3/b20-15-
InChIKeyVXTACPZFBSZAGP-HKWRFOASSA-N
MW440.56 g/mol
LogP4.09
Rot. Bonds8

About 5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 54585136) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID54585136
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(F)cc32)c1C
InChIInChI=1S/C25H33FN4O2/c1-7-29(8-2)25(32)23-16(3)21(27-17(23)4)15-20-19-14-18(26)10-11-22(19)30(24(20)31)13-9-12-28(5)6/h10-11,14-15,27H,7-9,12-13H2,1-6H3/b20-15-
InChIKeyVXTACPZFBSZAGP-HKWRFOASSA-N
XLogP4.09
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 54585136) is 5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(F)cc32)c1C.
What is the InChIKey of 5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is VXTACPZFBSZAGP-HKWRFOASSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-7-29(8-2)25(32)23-16(3)21(27-17(23)4)15-20-19-14-18(26)10-11-22(19)30(24(20)31)13-9-12-28(5)6/h10-11,14-15,27H,7-9,12-13H2,1-6H3/b20-15-.
What are the key properties of 5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide?
5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 440.56 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[1-[3-(dimethylamino)propyl]-5-fluoro-2-oxoindol-3-ylidene]methyl]-N,N-diethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 54585136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).