2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid

C23H20N2O3 — CID 142153330

IUPAC2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid
SMILESCc1c[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(CC(=O)O)c4)c32)c1C
InChIInChI=1S/C23H20N2O3/c1-13-12-24-20(14(13)2)11-18-22-17(7-4-8-19(22)25-23(18)28)16-6-3-5-15(9-16)10-21(26)27/h3-9,11-12,24H,10H2,1-2H3,(H,25,28)(H,26,27)/b18-11-
InChIKeySFZPVPBCDATSEL-WQRHYEAKSA-N
MW372.42 g/mol
LogP4.42
Rot. Bonds4

About 2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid

2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid (PubChem CID 142153330) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid
PubChem CID142153330
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid
SMILESCc1c[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(CC(=O)O)c4)c32)c1C
InChIInChI=1S/C23H20N2O3/c1-13-12-24-20(14(13)2)11-18-22-17(7-4-8-19(22)25-23(18)28)16-6-3-5-15(9-16)10-21(26)27/h3-9,11-12,24H,10H2,1-2H3,(H,25,28)(H,26,27)/b18-11-
InChIKeySFZPVPBCDATSEL-WQRHYEAKSA-N
XLogP4.42
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid
CID 24942668
3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one
CID 91198061
2-[3-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)phenyl]acetic acid
CID 155912996
5-[(Z)-[4-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethyl-N-(2-hydroxyethyl)-4-methyl-1H-pyrrole-3-carboxamide
CID 142153272
2-[3-[2-[3-(carboxymethyl)phenyl]phenyl]phenyl]acetic acid
CID 118456825
(3Z)-3-[[3-methyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-pyridin-4-yl-1H-indol-2-one
CID 10136401
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622
N-[2-(dimethylamino)ethyl]-5-[[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 139993770
3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 69032764
3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
CID 91245599
(3Z)-4-(3-chlorophenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 59971441
3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 72637563

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid (CID 142153330) is 2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid is Cc1c[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(CC(=O)O)c4)c32)c1C.
What is the InChIKey of 2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid?
The InChIKey is SFZPVPBCDATSEL-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-13-12-24-20(14(13)2)11-18-22-17(7-4-8-19(22)25-23(18)28)16-6-3-5-15(9-16)10-21(26)27/h3-9,11-12,24H,10H2,1-2H3,(H,25,28)(H,26,27)/b18-11-.
What are the key properties of 2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid?
2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid has a molecular weight of 372.42 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid is sourced from PubChem (CID 142153330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).