4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole

C23H23N3O3S — CID 158825354

IUPAC4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole
SMILESO=S(=O)(Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)c1cocn1
InChIInChI=1S/C23H23N3O3S/c27-30(28,23-14-29-16-25-23)15-17-4-3-5-18(10-17)19-8-9-26(12-19)13-20-11-24-22-7-2-1-6-21(20)22/h1-7,10-11,14,16,19,24H,8-9,12-13,15H2
InChIKeyZXKIFXNUGDVCRD-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.12
Rot. Bonds6

About 4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole

4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole (PubChem CID 158825354) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole
PubChem CID158825354
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole
SMILESO=S(=O)(Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)c1cocn1
InChIInChI=1S/C23H23N3O3S/c27-30(28,23-14-29-16-25-23)15-17-4-3-5-18(10-17)19-8-9-26(12-19)13-20-11-24-22-7-2-1-6-21(20)22/h1-7,10-11,14,16,19,24H,8-9,12-13,15H2
InChIKeyZXKIFXNUGDVCRD-UHFFFAOYSA-N
XLogP4.12
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole?
The IUPAC name of 4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole (CID 158825354) is 4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole.
What is the SMILES notation for 4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole?
The canonical SMILES for 4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole is O=S(=O)(Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)c1cocn1.
What is the InChIKey of 4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole?
The InChIKey is ZXKIFXNUGDVCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c27-30(28,23-14-29-16-25-23)15-17-4-3-5-18(10-17)19-8-9-26(12-19)13-20-11-24-22-7-2-1-6-21(20)22/h1-7,10-11,14,16,19,24H,8-9,12-13,15H2.
What are the key properties of 4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole?
4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole has a molecular weight of 421.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]phenyl]methylsulfonyl]-1,3-oxazole is sourced from PubChem (CID 158825354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).