3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

C23H20N2O3 — CID 5329142

IUPAC3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C23H20N2O3/c1-14-17(8-10-22(26)27)13-24-20(14)12-19-18-9-7-16(11-21(18)25-23(19)28)15-5-3-2-4-6-15/h2-7,9,11-13,24H,8,10H2,1H3,(H,25,28)(H,26,27)/b19-12-
InChIKeyCEFJMJRPRONXNH-UNOMPAQXSA-N
MW372.42 g/mol
LogP4.50
Rot. Bonds5

About 3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 5329142) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID5329142
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C23H20N2O3/c1-14-17(8-10-22(26)27)13-24-20(14)12-19-18-9-7-16(11-21(18)25-23(19)28)15-5-3-2-4-6-15/h2-7,9,11-13,24H,8,10H2,1H3,(H,25,28)(H,26,27)/b19-12-
InChIKeyCEFJMJRPRONXNH-UNOMPAQXSA-N
XLogP4.50
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (CID 5329142) is 3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2cc(-c3ccccc3)ccc21.
What is the InChIKey of 3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is CEFJMJRPRONXNH-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-14-17(8-10-22(26)27)13-24-20(14)12-19-18-9-7-16(11-21(18)25-23(19)28)15-5-3-2-4-6-15/h2-7,9,11-13,24H,8,10H2,1H3,(H,25,28)(H,26,27)/b19-12-.
What are the key properties of 3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 372.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5329142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).