2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid

C33H40N4O4S — CID 142189871

IUPAC2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid
SMILESCC(C)=C(/C=C1\C(=O)Nc2ccc(SCC3=CC=C(CC(=O)O)CC=C3)cc21)N/C(C)=C(\C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C33H40N4O4S/c1-21(2)30(34-23(4)22(3)33(41)37-15-13-36(5)14-16-37)19-28-27-18-26(11-12-29(27)35-32(28)40)42-20-25-8-6-7-24(9-10-25)17-31(38)39/h6,8-12,18-19,34H,7,13-17,20H2,1-5H3,(H,35,40)(H,38,39)/b23-22+,28-19-
InChIKeyJAPZYEOENIRPHG-HJRWIRMDSA-N
MW588.77 g/mol
LogP5.35
Rot. Bonds9

About 2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid

2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid (PubChem CID 142189871) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is 2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid
PubChem CID142189871
Molecular FormulaC33H40N4O4S
Molecular Weight588.77 g/mol
Exact Mass588.28
IUPAC Name2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid
SMILESCC(C)=C(/C=C1\C(=O)Nc2ccc(SCC3=CC=C(CC(=O)O)CC=C3)cc21)N/C(C)=C(\C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C33H40N4O4S/c1-21(2)30(34-23(4)22(3)33(41)37-15-13-36(5)14-16-37)19-28-27-18-26(11-12-29(27)35-32(28)40)42-20-25-8-6-7-24(9-10-25)17-31(38)39/h6,8-12,18-19,34H,7,13-17,20H2,1-5H3,(H,35,40)(H,38,39)/b23-22+,28-19-
InChIKeyJAPZYEOENIRPHG-HJRWIRMDSA-N
XLogP5.35
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid with MolForge

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Related Compounds

(E)-3-[[(1Z)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]-3-methylbut-2-en-2-yl]amino]but-2-enoic acid
CID 142189743
(E)-5-[[(1Z)-3-methyl-1-(2-oxo-1H-indol-3-ylidene)but-2-en-2-yl]amino]hex-4-enoic acid
CID 142857951
(3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine
CID 144981772
3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 123920364
2-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 142189956
N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 54759606
(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
CID 113195888
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 17271674
(3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 142189816
N-[3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2875560
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-methyl-1-phenylpyrazol-4-yl)-1H-indol-2-one
CID 90452946
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 72967852

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid (CID 142189871) is 2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid is CC(C)=C(/C=C1\C(=O)Nc2ccc(SCC3=CC=C(CC(=O)O)CC=C3)cc21)N/C(C)=C(\C)C(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid?
The InChIKey is JAPZYEOENIRPHG-HJRWIRMDSA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-21(2)30(34-23(4)22(3)33(41)37-15-13-36(5)14-16-37)19-28-27-18-26(11-12-29(27)35-32(28)40)42-20-25-8-6-7-24(9-10-25)17-31(38)39/h6,8-12,18-19,34H,7,13-17,20H2,1-5H3,(H,35,40)(H,38,39)/b23-22+,28-19-.
What are the key properties of 2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid?
2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid has a molecular weight of 588.77 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3Z)-3-[3-methyl-2-[[(E)-3-methyl-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]amino]but-2-enylidene]-2-oxo-1H-indol-5-yl]sulfanylmethyl]cyclohepta-1,3,5-trien-1-yl]acetic acid is sourced from PubChem (CID 142189871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).