4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one

C25H33N3O7S — CID 70001615

IUPAC4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one
SMILESCOc1ccc(S(=O)(=O)C(NC[C@H](O)COc2cccc3c2CC(=O)N3)C2CCNCC2)cc1OC
InChIInChI=1S/C25H33N3O7S/c1-33-22-7-6-18(12-23(22)34-2)36(31,32)25(16-8-10-26-11-9-16)27-14-17(29)15-35-21-5-3-4-20-19(21)13-24(30)28-20/h3-7,12,16-17,25-27,29H,8-11,13-15H2,1-2H3,(H,28,30)/t17-,25?/m0/s1
InChIKeyYIAWPAZDFNCZBD-LFUZPPSTSA-N
MW519.62 g/mol
LogP1.33
Rot. Bonds11

About 4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one

4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one (PubChem CID 70001615) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one
PubChem CID70001615
Molecular FormulaC25H33N3O7S
Molecular Weight519.62 g/mol
Exact Mass519.20
IUPAC Name4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one
SMILESCOc1ccc(S(=O)(=O)C(NC[C@H](O)COc2cccc3c2CC(=O)N3)C2CCNCC2)cc1OC
InChIInChI=1S/C25H33N3O7S/c1-33-22-7-6-18(12-23(22)34-2)36(31,32)25(16-8-10-26-11-9-16)27-14-17(29)15-35-21-5-3-4-20-19(21)13-24(30)28-20/h3-7,12,16-17,25-27,29H,8-11,13-15H2,1-2H3,(H,28,30)/t17-,25?/m0/s1
InChIKeyYIAWPAZDFNCZBD-LFUZPPSTSA-N
XLogP1.33
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one?
The IUPAC name of 4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one (CID 70001615) is 4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one is COc1ccc(S(=O)(=O)C(NC[C@H](O)COc2cccc3c2CC(=O)N3)C2CCNCC2)cc1OC.
What is the InChIKey of 4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one?
The InChIKey is YIAWPAZDFNCZBD-LFUZPPSTSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-33-22-7-6-18(12-23(22)34-2)36(31,32)25(16-8-10-26-11-9-16)27-14-17(29)15-35-21-5-3-4-20-19(21)13-24(30)28-20/h3-7,12,16-17,25-27,29H,8-11,13-15H2,1-2H3,(H,28,30)/t17-,25?/m0/s1.
What are the key properties of 4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one?
4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one has a molecular weight of 519.62 g/mol, XLogP of 1.33, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(3,4-dimethoxyphenyl)sulfonyl-piperidin-4-ylmethyl]amino]-2-hydroxypropoxy]-1,3-dihydroindol-2-one is sourced from PubChem (CID 70001615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).