(2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide

C29H24F2N4O4S — CID 146607316

IUPAC(2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide
SMILESO=CN/C=C\C=C(/Cc1ccc(F)c(F)c1)C(=O)NCCC(=O)Nc1ccc2c(c1)/C(=C/c1cccs1)C(=O)N2
InChIInChI=1S/C29H24F2N4O4S/c30-24-7-5-18(14-25(24)31)13-19(3-1-10-32-17-36)28(38)33-11-9-27(37)34-20-6-8-26-22(15-20)23(29(39)35-26)16-21-4-2-12-40-21/h1-8,10,12,14-17H,9,11,13H2,(H,32,36)(H,33,38)(H,34,37)(H,35,39)/b10-1-,19-3+,23-16-
InChIKeyGQHMBBMNUSMTRP-XKPLQFRYSA-N
MW562.60 g/mol
LogP4.39
Rot. Bonds11

About (2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide

(2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide (PubChem CID 146607316) has the molecular formula C29H24F2N4O4S and a molecular weight of 562.60 g/mol. Its IUPAC name is (2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide
PubChem CID146607316
Molecular FormulaC29H24F2N4O4S
Molecular Weight562.60 g/mol
Exact Mass562.15
IUPAC Name(2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide
SMILESO=CN/C=C\C=C(/Cc1ccc(F)c(F)c1)C(=O)NCCC(=O)Nc1ccc2c(c1)/C(=C/c1cccs1)C(=O)N2
InChIInChI=1S/C29H24F2N4O4S/c30-24-7-5-18(14-25(24)31)13-19(3-1-10-32-17-36)28(38)33-11-9-27(37)34-20-6-8-26-22(15-20)23(29(39)35-26)16-21-4-2-12-40-21/h1-8,10,12,14-17H,9,11,13H2,(H,32,36)(H,33,38)(H,34,37)(H,35,39)/b10-1-,19-3+,23-16-
InChIKeyGQHMBBMNUSMTRP-XKPLQFRYSA-N
XLogP4.39
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfanylphenyl)-3-[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]urea
CID 127037282
5-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 3431448
5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 57112017
1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide
CID 138628592
1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide
CID 127048957
4-nitro-N-[(3E)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide
CID 166485129
5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide
CID 138628591
(3E)-6-chloro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 963022
(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 22394616
N-methyl-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indole-5-sulfonamide
CID 57148124
N-[(3E)-3-(1-benzothiophen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
CID 177044482
N-[(3E)-3-(naphthalen-2-ylmethylidene)-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
CID 162657880

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide?
The IUPAC name of (2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide (CID 146607316) is (2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide is O=CN/C=C\C=C(/Cc1ccc(F)c(F)c1)C(=O)NCCC(=O)Nc1ccc2c(c1)/C(=C/c1cccs1)C(=O)N2.
What is the InChIKey of (2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide?
The InChIKey is GQHMBBMNUSMTRP-XKPLQFRYSA-N. The full InChI is InChI=1S/C29H24F2N4O4S/c30-24-7-5-18(14-25(24)31)13-19(3-1-10-32-17-36)28(38)33-11-9-27(37)34-20-6-8-26-22(15-20)23(29(39)35-26)16-21-4-2-12-40-21/h1-8,10,12,14-17H,9,11,13H2,(H,32,36)(H,33,38)(H,34,37)(H,35,39)/b10-1-,19-3+,23-16-.
What are the key properties of (2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide?
(2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide has a molecular weight of 562.60 g/mol, XLogP of 4.39, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-[(3,4-difluorophenyl)methyl]-5-formamido-N-[3-oxo-3-[[(3Z)-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indol-5-yl]amino]propyl]penta-2,4-dienamide is sourced from PubChem (CID 146607316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).