4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

C26H26FN3O3S — CID 53012555

IUPAC4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CC=C(c2c(C)n(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C26H26FN3O3S/c1-17-26(19(3)33-28-17)34(31,32)29-13-11-21(12-14-29)25-18(2)30(24-10-5-4-9-23(24)25)16-20-7-6-8-22(27)15-20/h4-11,15H,12-14,16H2,1-3H3
InChIKeyKCTAJJNOMDKZNH-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.22
Rot. Bonds5

About 4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 53012555) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID53012555
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Name4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CC=C(c2c(C)n(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C26H26FN3O3S/c1-17-26(19(3)33-28-17)34(31,32)29-13-11-21(12-14-29)25-18(2)30(24-10-5-4-9-23(24)25)16-20-7-6-8-22(27)15-20/h4-11,15H,12-14,16H2,1-3H3
InChIKeyKCTAJJNOMDKZNH-UHFFFAOYSA-N
XLogP5.22
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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rac-{3-[2-(3,5-Dimethyl-isoxazol-4-ylmethyl)-3-methyl-1,1-dioxo-2,3-dihydro-1H-1lambda*6*-benzo[d]isothiazol-3-yl]-2-methyl-indol-1-yl}-acetic acid
CID 11605389
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2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
CID 46890088
2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
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CID 5308093
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US10385036, Example 30
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 53012555) is 4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CC=C(c2c(C)n(Cc3cccc(F)c3)c3ccccc23)CC1.
What is the InChIKey of 4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is KCTAJJNOMDKZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-17-26(19(3)33-28-17)34(31,32)29-13-11-21(12-14-29)25-18(2)30(24-10-5-4-9-23(24)25)16-20-7-6-8-22(27)15-20/h4-11,15H,12-14,16H2,1-3H3.
What are the key properties of 4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 479.58 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 53012555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).