(2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid

C21H23N3O4 — CID 66858646

IUPAC(2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(C)nn(C)c1-n1ccc2ccc(OCC(C)=O)cc21)C(=O)O
InChIInChI=1S/C21H23N3O4/c1-5-15(21(26)27)10-18-14(3)22-23(4)20(18)24-9-8-16-6-7-17(11-19(16)24)28-12-13(2)25/h6-11H,5,12H2,1-4H3,(H,26,27)/b15-10+
InChIKeyRRSMQPUGNZSSHA-XNTDXEJSSA-N
MW381.43 g/mol
LogP3.52
Rot. Bonds7

About (2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid

(2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid (PubChem CID 66858646) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid
PubChem CID66858646
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(C)nn(C)c1-n1ccc2ccc(OCC(C)=O)cc21)C(=O)O
InChIInChI=1S/C21H23N3O4/c1-5-15(21(26)27)10-18-14(3)22-23(4)20(18)24-9-8-16-6-7-17(11-19(16)24)28-12-13(2)25/h6-11H,5,12H2,1-4H3,(H,26,27)/b15-10+
InChIKeyRRSMQPUGNZSSHA-XNTDXEJSSA-N
XLogP3.52
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid (CID 66858646) is (2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid is CC/C(=C\c1c(C)nn(C)c1-n1ccc2ccc(OCC(C)=O)cc21)C(=O)O.
What is the InChIKey of (2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
The InChIKey is RRSMQPUGNZSSHA-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-5-15(21(26)27)10-18-14(3)22-23(4)20(18)24-9-8-16-6-7-17(11-19(16)24)28-12-13(2)25/h6-11H,5,12H2,1-4H3,(H,26,27)/b15-10+.
What are the key properties of (2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
(2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 66858646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).