4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid

C25H22N2O6 — CID 22500250

IUPAC4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\Cc1[nH]cc(C(=O)O)c1CCC(=O)O
InChIInChI=1S/C25H22N2O6/c1-33-22-5-3-2-4-15(22)14-6-7-16-18(24(30)27-21(16)12-14)8-10-20-17(9-11-23(28)29)19(13-26-20)25(31)32/h2-8,12-13,26H,9-11H2,1H3,(H,27,30)(H,28,29)(H,31,32)/b18-8-
InChIKeyDTZHENKXDIYVGR-LSCVHKIXSA-N
MW446.46 g/mol
LogP3.98
Rot. Bonds8

About 4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid

4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 22500250) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid
PubChem CID22500250
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\Cc1[nH]cc(C(=O)O)c1CCC(=O)O
InChIInChI=1S/C25H22N2O6/c1-33-22-5-3-2-4-15(22)14-6-7-16-18(24(30)27-21(16)12-14)8-10-20-17(9-11-23(28)29)19(13-26-20)25(31)32/h2-8,12-13,26H,9-11H2,1H3,(H,27,30)(H,28,29)(H,31,32)/b18-8-
InChIKeyDTZHENKXDIYVGR-LSCVHKIXSA-N
XLogP3.98
TPSA128.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 22500280
3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 54475551
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 59044215
3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 22978705
N-[2-(dimethylamino)ethyl]-5-[[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 69106224
5-[[6-(4-hydroxy-2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid
CID 74943767
5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-phenyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 10209317
3-(2-methoxyphenyl)benzoic acid
CID 2759547
3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135973589
2-[5-[(2Z)-2-[6-chloro-5-[4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]ethyl]-2-methoxyphenyl]acetic acid
CID 144760612
(3E)-3-[(2-ethoxyphenyl)methylidene]-6-phenyl-1H-indol-2-one
CID 11602565

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid (CID 22500250) is 4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid is COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\Cc1[nH]cc(C(=O)O)c1CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is DTZHENKXDIYVGR-LSCVHKIXSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-33-22-5-3-2-4-15(22)14-6-7-16-18(24(30)27-21(16)12-14)8-10-20-17(9-11-23(28)29)19(13-26-20)25(31)32/h2-8,12-13,26H,9-11H2,1H3,(H,27,30)(H,28,29)(H,31,32)/b18-8-.
What are the key properties of 4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid?
4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 446.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 22500250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).