3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid

C30H29FN2O5S — CID 59368625

IUPAC3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCc4cccc(COc5ccc(CCC(=O)O)c(F)c5)c43)cccc12
InChIInChI=1S/C30H29FN2O5S/c1-32(2)27-10-4-9-25-24(27)8-5-11-28(25)39(36,37)33-17-16-21-6-3-7-22(30(21)33)19-38-23-14-12-20(26(31)18-23)13-15-29(34)35/h3-12,14,18H,13,15-17,19H2,1-2H3,(H,34,35)
InChIKeyOHVYZVYZTZUTHC-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.39
Rot. Bonds9

About 3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 59368625) has the molecular formula C30H29FN2O5S and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID59368625
Molecular FormulaC30H29FN2O5S
Molecular Weight548.64 g/mol
Exact Mass548.18
IUPAC Name3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCc4cccc(COc5ccc(CCC(=O)O)c(F)c5)c43)cccc12
InChIInChI=1S/C30H29FN2O5S/c1-32(2)27-10-4-9-25-24(27)8-5-11-28(25)39(36,37)33-17-16-21-6-3-7-22(30(21)33)19-38-23-14-12-20(26(31)18-23)13-15-29(34)35/h3-12,14,18H,13,15-17,19H2,1-2H3,(H,34,35)
InChIKeyOHVYZVYZTZUTHC-UHFFFAOYSA-N
XLogP5.39
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[(1-benzoyl-2,3-dihydroindol-7-yl)methoxy]-2-fluorophenyl]propanoic acid
CID 59369204
3-[2-fluoro-4-[[1-(3-piperidin-1-ylpropanoyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
CID 59369161
3-[2-fluoro-4-[[1-(2-piperazin-1-ylacetyl)-2,3-dihydroindol-7-yl]methoxy]phenyl]propanoic acid
CID 143684204
3-[4-[[1-[2-[4-(dimethylamino)phenyl]acetyl]-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal
CID 89062978
3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal
CID 89062971
3-[4-[[1-(cyclopropylmethyl)-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanal
CID 89063108
5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine
CID 15025915
1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid
CID 134350604
3-[1-(2-methylpropyl)-2,3-dihydroindol-7-yl]propanoic acid
CID 115105715
3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid
CID 59368692
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
2-[3-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxyphenyl]acetic acid
CID 51125516

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid (CID 59368625) is 3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid is CN(C)c1cccc2c(S(=O)(=O)N3CCc4cccc(COc5ccc(CCC(=O)O)c(F)c5)c43)cccc12.
What is the InChIKey of 3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is OHVYZVYZTZUTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O5S/c1-32(2)27-10-4-9-25-24(27)8-5-11-28(25)39(36,37)33-17-16-21-6-3-7-22(30(21)33)19-38-23-14-12-20(26(31)18-23)13-15-29(34)35/h3-12,14,18H,13,15-17,19H2,1-2H3,(H,34,35).
What are the key properties of 3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 548.64 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-2,3-dihydroindol-7-yl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59368625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).