3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole

C16H12ClF2NO3S — CID 161138082

IUPAC3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole
SMILESCOc1ccc2c(S(=O)(=O)Cc3cc(F)c(Cl)cc3F)c[nH]c2c1
InChIInChI=1S/C16H12ClF2NO3S/c1-23-10-2-3-11-15(5-10)20-7-16(11)24(21,22)8-9-4-14(19)12(17)6-13(9)18/h2-7,20H,8H2,1H3
InChIKeyUNBHXTLLEOGFKN-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.08
Rot. Bonds4

About 3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole

3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole (PubChem CID 161138082) has the molecular formula C16H12ClF2NO3S and a molecular weight of 371.79 g/mol. Its IUPAC name is 3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole.

Molecular Properties

Compound Name3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole
PubChem CID161138082
Molecular FormulaC16H12ClF2NO3S
Molecular Weight371.79 g/mol
Exact Mass371.02
IUPAC Name3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole
SMILESCOc1ccc2c(S(=O)(=O)Cc3cc(F)c(Cl)cc3F)c[nH]c2c1
InChIInChI=1S/C16H12ClF2NO3S/c1-23-10-2-3-11-15(5-10)20-7-16(11)24(21,22)8-9-4-14(19)12(17)6-13(9)18/h2-7,20H,8H2,1H3
InChIKeyUNBHXTLLEOGFKN-UHFFFAOYSA-N
XLogP4.08
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-fluorophenyl)-[(6-methoxy-1H-indol-3-yl)sulfonyl]azanide
CID 161317838
N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide
CID 135187062
6-methoxy-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)-1H-indole-3-sulfonamide
CID 135201013
6-chloro-3-[[5-(2-ethoxyethyl)-3,6-difluoro-2-pyridinyl]methylsulfonyl]-1H-indole
CID 159732808
6-chloro-N-(6-methoxy-1,2-benzoxazol-3-yl)-1H-indole-3-sulfonamide
CID 167940139
2-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102878450
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
6-chloro-N-(6-cyano-2,2-difluoro-1,3-benzodioxol-4-yl)-1H-indole-3-sulfonamide;N-(4-chloro-2,5-difluorophenyl)-2-fluoro-6-methoxy-1H-indole-3-sulfonamide
CID 161149865
1-fluoro-4-methoxy-2-(methylsulfonylmethyl)benzene
CID 130132950
7-chloro-3-(3-methoxyphenyl)sulfonyl-1H-quinolin-4-one
CID 22425128
3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102880035
2-[(6-methoxy-1H-indol-3-yl)methyl]cyclopentan-1-one
CID 84630870

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole?
The IUPAC name of 3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole (CID 161138082) is 3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole.
What is the SMILES notation for 3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole?
The canonical SMILES for 3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole is COc1ccc2c(S(=O)(=O)Cc3cc(F)c(Cl)cc3F)c[nH]c2c1.
What is the InChIKey of 3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole?
The InChIKey is UNBHXTLLEOGFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO3S/c1-23-10-2-3-11-15(5-10)20-7-16(11)24(21,22)8-9-4-14(19)12(17)6-13(9)18/h2-7,20H,8H2,1H3.
What are the key properties of 3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole?
3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole has a molecular weight of 371.79 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,5-difluorophenyl)methylsulfonyl]-6-methoxy-1H-indole is sourced from PubChem (CID 161138082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).