5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C19H18N2O6 — CID 25217920

IUPAC5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCOC(=O)c1c(OC)ccc2c1/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2
InChIInChI=1S/C19H18N2O6/c1-8-12(20-9(2)14(8)18(23)24)7-10-15-11(21-17(10)22)5-6-13(26-3)16(15)19(25)27-4/h5-7,20H,1-4H3,(H,21,22)(H,23,24)/b10-7-
InChIKeyFJDPKPNFXZXKGB-YFHOEESVSA-N
MW370.36 g/mol
LogP2.62
Rot. Bonds4

About 5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 25217920) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID25217920
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCOC(=O)c1c(OC)ccc2c1/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2
InChIInChI=1S/C19H18N2O6/c1-8-12(20-9(2)14(8)18(23)24)7-10-15-11(21-17(10)22)5-6-13(26-3)16(15)19(25)27-4/h5-7,20H,1-4H3,(H,21,22)(H,23,24)/b10-7-
InChIKeyFJDPKPNFXZXKGB-YFHOEESVSA-N
XLogP2.62
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 25217920) is 5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is COC(=O)c1c(OC)ccc2c1/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2.
What is the InChIKey of 5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is FJDPKPNFXZXKGB-YFHOEESVSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-8-12(20-9(2)14(8)18(23)24)7-10-15-11(21-17(10)22)5-6-13(26-3)16(15)19(25)27-4/h5-7,20H,1-4H3,(H,21,22)(H,23,24)/b10-7-.
What are the key properties of 5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 370.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 25217920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).