methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate

C19H17ClN2O5 — CID 70085981

IUPACmethyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(Cl)[nH]c(CC=C2C(=O)Nc3ccccc32)c1C(=O)OC
InChIInChI=1S/C19H17ClN2O5/c1-26-15(23)9-12-16(19(25)27-2)14(21-17(12)20)8-7-11-10-5-3-4-6-13(10)22-18(11)24/h3-7,21H,8-9H2,1-2H3,(H,22,24)
InChIKeyKDRIVTMUTLQZTB-UHFFFAOYSA-N
MW388.81 g/mol
LogP2.75
Rot. Bonds5

About methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate

methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate (PubChem CID 70085981) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate
PubChem CID70085981
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Namemethyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(Cl)[nH]c(CC=C2C(=O)Nc3ccccc32)c1C(=O)OC
InChIInChI=1S/C19H17ClN2O5/c1-26-15(23)9-12-16(19(25)27-2)14(21-17(12)20)8-7-11-10-5-3-4-6-13(10)22-18(11)24/h3-7,21H,8-9H2,1-2H3,(H,22,24)
InChIKeyKDRIVTMUTLQZTB-UHFFFAOYSA-N
XLogP2.75
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-2-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
CID 135724023
methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
CID 57271491
ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
(3E)-3-(3-methylbutylidene)-1H-indol-2-one
CID 6989941
(3Z)-3-[(3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 6289582
(3Z)-3-[(3Z)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 5378858
methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 6532942
methyl 4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 4963846
(3E)-3-[[4-(methoxyamino)phenyl]methylidene]-1H-indol-2-one
CID 134593398
methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate
CID 58923976
3-[2-(1,2-thiazol-5-yl)ethylidene]-1H-indol-2-one
CID 70121084
(2E)-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 2345191

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate (CID 70085981) is methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate is COC(=O)Cc1c(Cl)[nH]c(CC=C2C(=O)Nc3ccccc32)c1C(=O)OC.
What is the InChIKey of methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is KDRIVTMUTLQZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-26-15(23)9-12-16(19(25)27-2)14(21-17(12)20)8-7-11-10-5-3-4-6-13(10)22-18(11)24/h3-7,21H,8-9H2,1-2H3,(H,22,24).
What are the key properties of methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate?
methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 388.81 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-(2-methoxy-2-oxoethyl)-2-[2-(2-oxo-1H-indol-3-ylidene)ethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 70085981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).