methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate

C27H25FN2O5S — CID 102595977

IUPACmethyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2ccc(F)cc2[C@@H](c2c[nH]c3ccc(OC)cc23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H25FN2O5S/c1-16-4-8-19(9-5-16)36(32,33)30-25(14-26(31)35-3)20-10-6-17(28)12-22(20)27(30)23-15-29-24-11-7-18(34-2)13-21(23)24/h4-13,15,25,27,29H,14H2,1-3H3/t25-,27-/m0/s1
InChIKeyGONNOJVHWMJWMO-BDYUSTAISA-N
MW508.57 g/mol
LogP5.02
Rot. Bonds6

About methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate

methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate (PubChem CID 102595977) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate
PubChem CID102595977
Molecular FormulaC27H25FN2O5S
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC Namemethyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2ccc(F)cc2[C@@H](c2c[nH]c3ccc(OC)cc23)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H25FN2O5S/c1-16-4-8-19(9-5-16)36(32,33)30-25(14-26(31)35-3)20-10-6-17(28)12-22(20)27(30)23-15-29-24-11-7-18(34-2)13-21(23)24/h4-13,15,25,27,29H,14H2,1-3H3/t25-,27-/m0/s1
InChIKeyGONNOJVHWMJWMO-BDYUSTAISA-N
XLogP5.02
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate (CID 102595977) is methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate is COC(=O)C[C@H]1c2ccc(F)cc2[C@@H](c2c[nH]c3ccc(OC)cc23)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate?
The InChIKey is GONNOJVHWMJWMO-BDYUSTAISA-N. The full InChI is InChI=1S/C27H25FN2O5S/c1-16-4-8-19(9-5-16)36(32,33)30-25(14-26(31)35-3)20-10-6-17(28)12-22(20)27(30)23-15-29-24-11-7-18(34-2)13-21(23)24/h4-13,15,25,27,29H,14H2,1-3H3/t25-,27-/m0/s1.
What are the key properties of methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate?
methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate has a molecular weight of 508.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S)-5-fluoro-3-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]acetate is sourced from PubChem (CID 102595977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).