2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone

C27H29N3O5S — CID 20858466

IUPAC2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
SMILESCOc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)cc1
InChIInChI=1S/C27H29N3O5S/c1-19-26(25(35-28-19)12-9-20-7-10-23(34-2)11-8-20)36(32,33)29-16-13-22(14-17-29)27(31)30-18-15-21-5-3-4-6-24(21)30/h3-12,22H,13-18H2,1-2H3/b12-9-
InChIKeyVPPYMNRUPKQXSQ-XFXZXTDPSA-N
MW507.61 g/mol
LogP4.15
Rot. Bonds6

About 2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone

2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (PubChem CID 20858466) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
PubChem CID20858466
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
SMILESCOc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)cc1
InChIInChI=1S/C27H29N3O5S/c1-19-26(25(35-28-19)12-9-20-7-10-23(34-2)11-8-20)36(32,33)29-16-13-22(14-17-29)27(31)30-18-15-21-5-3-4-6-24(21)30/h3-12,22H,13-18H2,1-2H3/b12-9-
InChIKeyVPPYMNRUPKQXSQ-XFXZXTDPSA-N
XLogP4.15
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (CID 20858466) is 2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)cc1.
What is the InChIKey of 2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
The InChIKey is VPPYMNRUPKQXSQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-19-26(25(35-28-19)12-9-20-7-10-23(34-2)11-8-20)36(32,33)29-16-13-22(14-17-29)27(31)30-18-15-21-5-3-4-6-24(21)30/h3-12,22H,13-18H2,1-2H3/b12-9-.
What are the key properties of 2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone has a molecular weight of 507.61 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 20858466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).