2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid

C22H25N3O3 — CID 59101445

IUPAC2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cccc(C4CCNCC4)c32)c(C)c1CC(=O)O
InChIInChI=1S/C22H25N3O3/c1-12-16(11-20(26)27)13(2)24-19(12)10-17-21-15(14-6-8-23-9-7-14)4-3-5-18(21)25-22(17)28/h3-5,10,14,23-24H,6-9,11H2,1-2H3,(H,25,28)(H,26,27)/b17-10-
InChIKeyOGJSMLXXVIORFR-YVLHZVERSA-N
MW379.46 g/mol
LogP3.22
Rot. Bonds4

About 2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid

2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid (PubChem CID 59101445) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid
PubChem CID59101445
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cccc(C4CCNCC4)c32)c(C)c1CC(=O)O
InChIInChI=1S/C22H25N3O3/c1-12-16(11-20(26)27)13(2)24-19(12)10-17-21-15(14-6-8-23-9-7-14)4-3-5-18(21)25-22(17)28/h3-5,10,14,23-24H,6-9,11H2,1-2H3,(H,25,28)(H,26,27)/b17-10-
InChIKeyOGJSMLXXVIORFR-YVLHZVERSA-N
XLogP3.22
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid (CID 59101445) is 2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid is Cc1[nH]c(/C=C2\C(=O)Nc3cccc(C4CCNCC4)c32)c(C)c1CC(=O)O.
What is the InChIKey of 2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid?
The InChIKey is OGJSMLXXVIORFR-YVLHZVERSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-12-16(11-20(26)27)13(2)24-19(12)10-17-21-15(14-6-8-23-9-7-14)4-3-5-18(21)25-22(17)28/h3-5,10,14,23-24H,6-9,11H2,1-2H3,(H,25,28)(H,26,27)/b17-10-.
What are the key properties of 2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid?
2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 59101445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).