methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate

C17H14INO3 — CID 91127606

IUPACmethyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1O)c(I)c(-c1ccccc1)n2C
InChIInChI=1S/C17H14INO3/c1-19-13-8-12(17(21)22-2)14(20)9-11(13)15(18)16(19)10-6-4-3-5-7-10/h3-9,20H,1-2H3
InChIKeySBNJETRVWOLOBW-UHFFFAOYSA-N
MW407.21 g/mol
LogP3.94
Rot. Bonds2

About methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate

methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate (PubChem CID 91127606) has the molecular formula C17H14INO3 and a molecular weight of 407.21 g/mol. Its IUPAC name is methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate
PubChem CID91127606
Molecular FormulaC17H14INO3
Molecular Weight407.21 g/mol
Exact Mass407.00
IUPAC Namemethyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1O)c(I)c(-c1ccccc1)n2C
InChIInChI=1S/C17H14INO3/c1-19-13-8-12(17(21)22-2)14(20)9-11(13)15(18)16(19)10-6-4-3-5-7-10/h3-9,20H,1-2H3
InChIKeySBNJETRVWOLOBW-UHFFFAOYSA-N
XLogP3.94
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-aminophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
CID 121268787
methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
CID 70982187
methyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
CID 148550071
2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
CID 141416230
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
2-[3-(6-hydroxy-3-iodo-1-methylindol-2-yl)anilino]-2-oxoacetic acid
CID 174974572
methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate
CID 69096820
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039945
3-(2-methoxycarbonylcyclopenten-1-yl)-1-methyl-2-phenylindole-6-carboxylic acid
CID 21225024
methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate
CID 139922575
methyl 2-(aminomethyl)-5-phenylfuran-3-carboxylate
CID 885353
methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate
CID 154717333

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate?
The IUPAC name of methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate (CID 91127606) is methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate?
The canonical SMILES for methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate is COC(=O)c1cc2c(cc1O)c(I)c(-c1ccccc1)n2C.
What is the InChIKey of methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate?
The InChIKey is SBNJETRVWOLOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO3/c1-19-13-8-12(17(21)22-2)14(20)9-11(13)15(18)16(19)10-6-4-3-5-7-10/h3-9,20H,1-2H3.
What are the key properties of methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate?
methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate has a molecular weight of 407.21 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-3-iodo-1-methyl-2-phenylindole-6-carboxylate is sourced from PubChem (CID 91127606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).