2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate

C23H29N3O3 — CID 172680384

IUPAC2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate
SMILESCOC1=CC(c2ccc[nH]2)=NC1=Cc1[nH]c(C)c(CC(=O)OCC(C)(C)C)c1C
InChIInChI=1S/C23H29N3O3/c1-14-16(10-22(27)29-13-23(3,4)5)15(2)25-18(14)11-20-21(28-6)12-19(26-20)17-8-7-9-24-17/h7-9,11-12,24-25H,10,13H2,1-6H3
InChIKeyYKTKCKHYFNNKKL-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.47
Rot. Bonds6

About 2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate

2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate (PubChem CID 172680384) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate
PubChem CID172680384
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate
SMILESCOC1=CC(c2ccc[nH]2)=NC1=Cc1[nH]c(C)c(CC(=O)OCC(C)(C)C)c1C
InChIInChI=1S/C23H29N3O3/c1-14-16(10-22(27)29-13-23(3,4)5)15(2)25-18(14)11-20-21(28-6)12-19(26-20)17-8-7-9-24-17/h7-9,11-12,24-25H,10,13H2,1-6H3
InChIKeyYKTKCKHYFNNKKL-UHFFFAOYSA-N
XLogP4.47
TPSA79.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate?
The IUPAC name of 2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate (CID 172680384) is 2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate?
The canonical SMILES for 2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate is COC1=CC(c2ccc[nH]2)=NC1=Cc1[nH]c(C)c(CC(=O)OCC(C)(C)C)c1C.
What is the InChIKey of 2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate?
The InChIKey is YKTKCKHYFNNKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14-16(10-22(27)29-13-23(3,4)5)15(2)25-18(14)11-20-21(28-6)12-19(26-20)17-8-7-9-24-17/h7-9,11-12,24-25H,10,13H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate?
2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate has a molecular weight of 395.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate is sourced from PubChem (CID 172680384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).