prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate

C25H27NO5 — CID 123349417

IUPACprop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(OC(C)C(=O)OC)cc1
InChIInChI=1S/C25H27NO5/c1-6-13-30-25(28)20-9-12-23-22(14-20)16(2)17(3)26(23)15-19-7-10-21(11-8-19)31-18(4)24(27)29-5/h6-12,14,18H,1,13,15H2,2-5H3
InChIKeyVZTHBQCNEHCIAZ-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.59
Rot. Bonds8

About prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate

prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate (PubChem CID 123349417) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
PubChem CID123349417
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Nameprop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(OC(C)C(=O)OC)cc1
InChIInChI=1S/C25H27NO5/c1-6-13-30-25(28)20-9-12-23-22(14-20)16(2)17(3)26(23)15-19-7-10-21(11-8-19)31-18(4)24(27)29-5/h6-12,14,18H,1,13,15H2,2-5H3
InChIKeyVZTHBQCNEHCIAZ-UHFFFAOYSA-N
XLogP4.59
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

prop-2-enyl 1-[[3-chloro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
CID 89273734
prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
CID 89273769
prop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
CID 89273725
methyl (2S)-2-[2-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate
CID 71075742
methyl (2S)-2-[4-chloro-3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate
CID 71075562
methyl (2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoate
CID 71075312
(2S)-2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71479082
2,3-dimethyl-1-[(3-methylphenyl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
CID 20888433
methyl 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate
CID 78008451
(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075040
1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 89283003
2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 144948569

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
The IUPAC name of prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate (CID 123349417) is prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
The canonical SMILES for prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate is C=CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(OC(C)C(=O)OC)cc1.
What is the InChIKey of prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
The InChIKey is VZTHBQCNEHCIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-6-13-30-25(28)20-9-12-23-22(14-20)16(2)17(3)26(23)15-19-7-10-21(11-8-19)31-18(4)24(27)29-5/h6-12,14,18H,1,13,15H2,2-5H3.
What are the key properties of prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate is sourced from PubChem (CID 123349417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).