2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate

C22H21N3O5 — CID 90816731

IUPAC2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
SMILESCc1cc(C)c(C=C2C(=O)N(C(=O)OCCn3c(O)ccc3O)c3ccccc32)[nH]1
InChIInChI=1S/C22H21N3O5/c1-13-11-14(2)23-17(13)12-16-15-5-3-4-6-18(15)25(21(16)28)22(29)30-10-9-24-19(26)7-8-20(24)27/h3-8,11-12,23,26-27H,9-10H2,1-2H3
InChIKeyJKLLWCMJDIAPDV-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.57
Rot. Bonds4

About 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate

2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate (PubChem CID 90816731) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
PubChem CID90816731
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
SMILESCc1cc(C)c(C=C2C(=O)N(C(=O)OCCn3c(O)ccc3O)c3ccccc32)[nH]1
InChIInChI=1S/C22H21N3O5/c1-13-11-14(2)23-17(13)12-16-15-5-3-4-6-18(15)25(21(16)28)22(29)30-10-9-24-19(26)7-8-20(24)27/h3-8,11-12,23,26-27H,9-10H2,1-2H3
InChIKeyJKLLWCMJDIAPDV-UHFFFAOYSA-N
XLogP3.57
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
CID 72651038
[2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium
CID 10292759
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one
CID 91046180
(4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate
CID 71000677
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one
CID 71003426
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one
CID 11638882
(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride
CID 175970224
[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71003685
ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 122182247
[4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate
CID 89177674
[4-[2-[2-[2-[4-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]oxymethyl]-2,6-dimethylphenoxy]carbonyloxyethoxy]-3-[2-[2-[4-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]oxymethyl]-2,6-dimethylphenoxy]carbonyloxyethoxy]-3-[2-[4-[[3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2-oxo-3H-indole-1-carbonyl]oxymethyl]-2,6-dimethylphenoxy]ethoxy]propoxy]propoxy]ethoxy]-3,5-dimethylphenyl]methyl (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
CID 89177683
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-methylphenyl)-2-oxo-N-prop-2-ynylindole-6-carboxamide
CID 170781789

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate (CID 90816731) is 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate is Cc1cc(C)c(C=C2C(=O)N(C(=O)OCCn3c(O)ccc3O)c3ccccc32)[nH]1.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate?
The InChIKey is JKLLWCMJDIAPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13-11-14(2)23-17(13)12-16-15-5-3-4-6-18(15)25(21(16)28)22(29)30-10-9-24-19(26)7-8-20(24)27/h3-8,11-12,23,26-27H,9-10H2,1-2H3.
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate?
2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 90816731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).