ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate

C21H20ClNO3 — CID 7232146

IUPACethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate
SMILESC=CCn1c(C)c(C(=O)OCC)c2cc(O)c(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C21H20ClNO3/c1-4-9-23-13(3)20(21(25)26-5-2)17-12-19(24)16(11-18(17)23)14-7-6-8-15(22)10-14/h4,6-8,10-12,24H,1,5,9H2,2-3H3
InChIKeyDRTMGQDTEAMDFX-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.34
Rot. Bonds5

About ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate

ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate (PubChem CID 7232146) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate
PubChem CID7232146
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Nameethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate
SMILESC=CCn1c(C)c(C(=O)OCC)c2cc(O)c(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C21H20ClNO3/c1-4-9-23-13(3)20(21(25)26-5-2)17-12-19(24)16(11-18(17)23)14-7-6-8-15(22)10-14/h4,6-8,10-12,24H,1,5,9H2,2-3H3
InChIKeyDRTMGQDTEAMDFX-UHFFFAOYSA-N
XLogP5.34
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(3-chlorophenyl)indolo[2,1-a]isoquinoline-12-carboxylate
CID 142752138
ethyl 4-(3-chlorophenyl)-1-hydroxynaphthalene-2-carboxylate
CID 101498227
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19728592
ethyl 2-(3-chlorophenyl)-5-hydroxy-4-methylthieno[3,2-b]pyrrole-6-carboxylate
CID 135481181
ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-(3-chlorophenyl)-2-methylindole-5-carboxylate
CID 130340735
ethyl 4-[(2,4-dichlorophenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954358
ethyl 2-[(3-chlorophenyl)sulfanylmethyl]-5-hydroxy-1H-benzo[g]indole-3-carboxylate
CID 127027059
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 3-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 10041419
ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 17370080
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate?
The IUPAC name of ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate (CID 7232146) is ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate?
The canonical SMILES for ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate is C=CCn1c(C)c(C(=O)OCC)c2cc(O)c(-c3cccc(Cl)c3)cc21.
What is the InChIKey of ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate?
The InChIKey is DRTMGQDTEAMDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-4-9-23-13(3)20(21(25)26-5-2)17-12-19(24)16(11-18(17)23)14-7-6-8-15(22)10-14/h4,6-8,10-12,24H,1,5,9H2,2-3H3.
What are the key properties of ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate?
ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate is sourced from PubChem (CID 7232146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).