2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid

C24H29FN4O4 — CID 156809688

IUPAC2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(OCC(=O)O)=Nc3ccc(F)cc32)c1C
InChIInChI=1S/C24H29FN4O4/c1-5-29(6-2)10-9-26-23(32)22-14(3)20(27-15(22)4)12-18-17-11-16(25)7-8-19(17)28-24(18)33-13-21(30)31/h7-8,11-12,27H,5-6,9-10,13H2,1-4H3,(H,26,32)(H,30,31)/b18-12-
InChIKeyFXAIJTYGQPTAGK-PDGQHHTCSA-N
MW456.52 g/mol
LogP3.53
Rot. Bonds9

About 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid

2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid (PubChem CID 156809688) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid
PubChem CID156809688
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(OCC(=O)O)=Nc3ccc(F)cc32)c1C
InChIInChI=1S/C24H29FN4O4/c1-5-29(6-2)10-9-26-23(32)22-14(3)20(27-15(22)4)12-18-17-11-16(25)7-8-19(17)28-24(18)33-13-21(30)31/h7-8,11-12,27H,5-6,9-10,13H2,1-4H3,(H,26,32)(H,30,31)/b18-12-
InChIKeyFXAIJTYGQPTAGK-PDGQHHTCSA-N
XLogP3.53
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139
(E)-but-2-enedioate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 131734273
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(2R)-2-hydroxybutanoic acid
CID 160538632
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 87930192
CID 164935595
CID 164935595
N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;2-hydroxybenzoic acid
CID 67511624
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(4-oxobutanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 168722197
3-aminopropyl 3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxoindole-1-carboxylate
CID 67983946
N-[2-[ethyl(methyl)amino]ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91295175
N-[2-(diethylamino)ethyl]-5-[(Z)-[5-fluoro-2-oxo-1-(5-oxopentanoyl)indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 168722040
(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-N-[(4-methoxyphenyl)methyl]-2-oxoindole-1-carboxamide
CID 156809733

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid?
The IUPAC name of 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid (CID 156809688) is 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid?
The canonical SMILES for 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(OCC(=O)O)=Nc3ccc(F)cc32)c1C.
What is the InChIKey of 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid?
The InChIKey is FXAIJTYGQPTAGK-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-5-29(6-2)10-9-26-23(32)22-14(3)20(27-15(22)4)12-18-17-11-16(25)7-8-19(17)28-24(18)33-13-21(30)31/h7-8,11-12,27H,5-6,9-10,13H2,1-4H3,(H,26,32)(H,30,31)/b18-12-.
What are the key properties of 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid?
2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid has a molecular weight of 456.52 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoroindol-2-yl]oxyacetic acid is sourced from PubChem (CID 156809688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).