7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol

C15H10ClF2IN2O — CID 90956586

IUPAC7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol
SMILESCc1[nH]c(O)c2c(Nc3ccc(I)cc3Cl)c(F)c(F)cc12
InChIInChI=1S/C15H10ClF2IN2O/c1-6-8-5-10(17)13(18)14(12(8)15(22)20-6)21-11-3-2-7(19)4-9(11)16/h2-5,20-22H,1H3
InChIKeyMSCKYPYVAOGOSH-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.46
Rot. Bonds2

About 7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol

7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol (PubChem CID 90956586) has the molecular formula C15H10ClF2IN2O and a molecular weight of 434.61 g/mol. Its IUPAC name is 7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol.

Molecular Properties

Compound Name7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol
PubChem CID90956586
Molecular FormulaC15H10ClF2IN2O
Molecular Weight434.61 g/mol
Exact Mass433.95
IUPAC Name7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol
SMILESCc1[nH]c(O)c2c(Nc3ccc(I)cc3Cl)c(F)c(F)cc12
InChIInChI=1S/C15H10ClF2IN2O/c1-6-8-5-10(17)13(18)14(12(8)15(22)20-6)21-11-3-2-7(19)4-9(11)16/h2-5,20-22H,1H3
InChIKeyMSCKYPYVAOGOSH-UHFFFAOYSA-N
XLogP5.46
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Indole-2, 3-[(o-chlorophenyl)hydrazone]
CID 272589
3-[(2,4-dichlorophenyl)diazenyl]-5-fluoro-1H-indol-2-ol
CID 2741162
(3E)-3-[2-(3-Chloro-4-fluorophenyl)hydrazin-1-ylidene]-2,3-dihydro-1H-indol-2-one
CID 4519995
7-Chlorohydroxyindole
CID 53404545
3-[(3-chloro-4-fluorophenyl)iminomethyl]-1H-indol-2-ol
CID 2256136
5-chloro-3-[(Z)-[1-(4-fluorophenyl)pyrido[3,4-b]indol-3-ylidene]methyl]-1H-indol-2-ol
CID 155806858
6-chloro-3-[(Z)-[1-(4-fluorophenyl)pyrido[3,4-b]indol-3-ylidene]methyl]-1H-indol-2-ol
CID 155811240
7-(4-bromo-2-chloroanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol
CID 90706993
4-(2,6-difluorophenyl)-3-ethenyl-1H-indol-2-ol
CID 91029155
4-(3-fluorophenyl)-1H-indol-2-ol
CID 91444416
3-[(4-chloro-2-fluorophenyl)iminomethyl]-1H-indol-2-ol
CID 135482117
5-chloro-3-(4-fluorobenzenecarboximidoyl)-1H-indol-2-ol
CID 135547632

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol?
The IUPAC name of 7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol (CID 90956586) is 7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol.
What is the SMILES notation for 7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol?
The canonical SMILES for 7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol is Cc1[nH]c(O)c2c(Nc3ccc(I)cc3Cl)c(F)c(F)cc12.
What is the InChIKey of 7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol?
The InChIKey is MSCKYPYVAOGOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2IN2O/c1-6-8-5-10(17)13(18)14(12(8)15(22)20-6)21-11-3-2-7(19)4-9(11)16/h2-5,20-22H,1H3.
What are the key properties of 7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol?
7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol has a molecular weight of 434.61 g/mol, XLogP of 5.46, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-iodoanilino)-5,6-difluoro-3-methyl-2H-isoindol-1-ol is sourced from PubChem (CID 90956586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).