N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide

C27H27F2N3O6S — CID 122684778

IUPACN-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide
SMILESCOc1ncc(OCCOc2cc3c(CCNC(C)=O)cn(S(=O)(=O)c4ccc(C)cc4)c3cc2F)cc1F
InChIInChI=1S/C27H27F2N3O6S/c1-17-4-6-21(7-5-17)39(34,35)32-16-19(8-9-30-18(2)33)22-13-26(23(28)14-25(22)32)38-11-10-37-20-12-24(29)27(36-3)31-15-20/h4-7,12-16H,8-11H2,1-3H3,(H,30,33)
InChIKeyXESQDIKZRKIVIO-UHFFFAOYSA-N
MW559.59 g/mol
LogP4.00
Rot. Bonds11

About N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide

N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide (PubChem CID 122684778) has the molecular formula C27H27F2N3O6S and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide
PubChem CID122684778
Molecular FormulaC27H27F2N3O6S
Molecular Weight559.59 g/mol
Exact Mass559.16
IUPAC NameN-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide
SMILESCOc1ncc(OCCOc2cc3c(CCNC(C)=O)cn(S(=O)(=O)c4ccc(C)cc4)c3cc2F)cc1F
InChIInChI=1S/C27H27F2N3O6S/c1-17-4-6-21(7-5-17)39(34,35)32-16-19(8-9-30-18(2)33)22-13-26(23(28)14-25(22)32)38-11-10-37-20-12-24(29)27(36-3)31-15-20/h4-7,12-16H,8-11H2,1-3H3,(H,30,33)
InChIKeyXESQDIKZRKIVIO-UHFFFAOYSA-N
XLogP4.00
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[3-(2-acetamidoethyl)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonylindol-5-yl]oxyethyl]carbamate
CID 122698086
4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide
CID 159825175
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023
N-[(2S)-2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]propyl]acetamide
CID 125463928
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
CID 18450017
3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58838099
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405
1-(4-methylphenyl)sulfonyl-3-propylindol-5-ol
CID 59444295
N-[2-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[2-(3-methylpyrazol-1-yl)ethoxy]indol-3-yl]ethyl]acetamide
CID 122697934
tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23655114

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide (CID 122684778) is N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide is COc1ncc(OCCOc2cc3c(CCNC(C)=O)cn(S(=O)(=O)c4ccc(C)cc4)c3cc2F)cc1F.
What is the InChIKey of N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide?
The InChIKey is XESQDIKZRKIVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O6S/c1-17-4-6-21(7-5-17)39(34,35)32-16-19(8-9-30-18(2)33)22-13-26(23(28)14-25(22)32)38-11-10-37-20-12-24(29)27(36-3)31-15-20/h4-7,12-16H,8-11H2,1-3H3,(H,30,33).
What are the key properties of N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide?
N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide has a molecular weight of 559.59 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-fluoro-5-[2-[(5-fluoro-6-methoxy-3-pyridinyl)oxy]ethoxy]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]acetamide is sourced from PubChem (CID 122684778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).