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

C25H26ClNO5 — CID 89273725

IUPACprop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1cccc(O[C@@H](C)C(=O)OC)c1Cl
InChIInChI=1S/C25H26ClNO5/c1-6-12-31-25(29)18-10-11-21-20(13-18)15(2)16(3)27(21)14-19-8-7-9-22(23(19)26)32-17(4)24(28)30-5/h6-11,13,17H,1,12,14H2,2-5H3/t17-/m0/s1
InChIKeyFOSGCPZBFCUPPS-KRWDZBQOSA-N
MW455.94 g/mol
LogP5.24
Rot. Bonds8

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

prop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate (PubChem CID 89273725) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is prop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
PubChem CID89273725
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Nameprop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1cccc(O[C@@H](C)C(=O)OC)c1Cl
InChIInChI=1S/C25H26ClNO5/c1-6-12-31-25(29)18-10-11-21-20(13-18)15(2)16(3)27(21)14-19-8-7-9-22(23(19)26)32-17(4)24(28)30-5/h6-11,13,17H,1,12,14H2,2-5H3/t17-/m0/s1
InChIKeyFOSGCPZBFCUPPS-KRWDZBQOSA-N
XLogP5.24
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 55.24
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'}

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Related Compounds

prop-2-enyl 1-[[4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
CID 123349417
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
1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 89283209
2-[2-chloro-3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075311
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 2-[5-[[5-[1-(3-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoate
CID 78008451
2-[2,4-dichloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 126549602
methyl (2S)-2-(2-chloro-3-methylphenoxy)propanoate
CID 71075712
methyl 2-[4-chloro-3-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]butanoate
CID 71090210
ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 71099458
2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78002004

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
The IUPAC name of prop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate (CID 89273725) is prop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
The canonical SMILES for prop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate is C=CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1cccc(O[C@@H](C)C(=O)OC)c1Cl.
What is the InChIKey of prop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
The InChIKey is FOSGCPZBFCUPPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-6-12-31-25(29)18-10-11-21-20(13-18)15(2)16(3)27(21)14-19-8-7-9-22(23(19)26)32-17(4)24(28)30-5/h6-11,13,17H,1,12,14H2,2-5H3/t17-/m0/s1.
What are the key properties of prop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?
prop-2-enyl 1-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate has a molecular weight of 455.94 g/mol, XLogP of 5.24, 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-[[2-chloro-3-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate is sourced from PubChem (CID 89273725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).