5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one

C16H13ClINO2 — CID 103210148

IUPAC5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(O)c3ccc(I)c(Cl)c3)ccc21
InChIInChI=1S/C16H13ClINO2/c1-19-14-5-3-9(6-11(14)8-15(19)20)16(21)10-2-4-13(18)12(17)7-10/h2-7,16,21H,8H2,1H3
InChIKeyRPQSRQFYEARUTK-UHFFFAOYSA-N
MW413.64 g/mol
LogP3.55
Rot. Bonds2

About 5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one

5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one (PubChem CID 103210148) has the molecular formula C16H13ClINO2 and a molecular weight of 413.64 g/mol. Its IUPAC name is 5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
PubChem CID103210148
Molecular FormulaC16H13ClINO2
Molecular Weight413.64 g/mol
Exact Mass412.97
IUPAC Name5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(O)c3ccc(I)c(Cl)c3)ccc21
InChIInChI=1S/C16H13ClINO2/c1-19-14-5-3-9(6-11(14)8-15(19)20)16(21)10-2-4-13(18)12(17)7-10/h2-7,16,21H,8H2,1H3
InChIKeyRPQSRQFYEARUTK-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-dichlorophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
CID 61087964
5-[(5-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3H-indol-2-one
CID 55050580
5-[(4-ethylphenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one
CID 61086671
5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220
5-[chloro-(4-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61083787
5-(1-chloroethyl)-1-methyl-3H-indol-2-one
CID 61084186
5-[chloro-(2,4-dichlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61084786
6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 63106324
5-(1-amino-2-hydroxypropyl)-1-methyl-3H-indol-2-one
CID 116859553
1-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)-3H-indol-2-one
CID 61087034
5-[cyclopropyl(hydroxy)methyl]-1-methyl-3H-indol-2-one
CID 61088335

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one (CID 103210148) is 5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(O)c3ccc(I)c(Cl)c3)ccc21.
What is the InChIKey of 5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one?
The InChIKey is RPQSRQFYEARUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClINO2/c1-19-14-5-3-9(6-11(14)8-15(19)20)16(21)10-2-4-13(18)12(17)7-10/h2-7,16,21H,8H2,1H3.
What are the key properties of 5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one?
5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one has a molecular weight of 413.64 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-iodophenyl)-hydroxymethyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 103210148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).