3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate

C31H34ClN3O8 — CID 161427930

IUPAC3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C=O)[nH]c(C(=O)OCC)c1C.Cc1c[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c1CCC(=O)O
InChIInChI=1S/C17H15ClN2O3.C14H19NO5/c1-9-8-19-15(11(9)3-5-16(21)22)7-13-12-6-10(18)2-4-14(12)20-17(13)23;1-4-19-12(17)7-6-10-9(3)13(14(18)20-5-2)15-11(10)8-16/h2,4,6-8,19H,3,5H2,1H3,(H,20,23)(H,21,22);8,15H,4-7H2,1-3H3
InChIKeyVXPSLFUUKMENLA-UHFFFAOYSA-N
MW612.08 g/mol
LogP5.29
Rot. Bonds11

About 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate

3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 161427930) has the molecular formula C31H34ClN3O8 and a molecular weight of 612.08 g/mol. Its IUPAC name is 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID161427930
Molecular FormulaC31H34ClN3O8
Molecular Weight612.08 g/mol
Exact Mass611.20
IUPAC Name3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C=O)[nH]c(C(=O)OCC)c1C.Cc1c[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c1CCC(=O)O
InChIInChI=1S/C17H15ClN2O3.C14H19NO5/c1-9-8-19-15(11(9)3-5-16(21)22)7-13-12-6-10(18)2-4-14(12)20-17(13)23;1-4-19-12(17)7-6-10-9(3)13(14(18)20-5-2)15-11(10)8-16/h2,4,6-8,19H,3,5H2,1H3,(H,20,23)(H,21,22);8,15H,4-7H2,1-3H3
InChIKeyVXPSLFUUKMENLA-UHFFFAOYSA-N
XLogP5.29
TPSA167.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.08
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 54419574
(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59997443
(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde
CID 158735663
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 54319103
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 73096116
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
2-O-ethyl 4-O-methyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 57073384
3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 22500280
ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
CID 11346538
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate (CID 161427930) is 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)CCc1c(C=O)[nH]c(C(=O)OCC)c1C.Cc1c[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c1CCC(=O)O.
What is the InChIKey of 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is VXPSLFUUKMENLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3.C14H19NO5/c1-9-8-19-15(11(9)3-5-16(21)22)7-13-12-6-10(18)2-4-14(12)20-17(13)23;1-4-19-12(17)7-6-10-9(3)13(14(18)20-5-2)15-11(10)8-16/h2,4,6-8,19H,3,5H2,1H3,(H,20,23)(H,21,22);8,15H,4-7H2,1-3H3.
What are the key properties of 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate?
3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 612.08 g/mol, XLogP of 5.29, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;ethyl 4-(3-ethoxy-3-oxopropyl)-5-formyl-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 161427930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).