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

C27H29N3O4S — CID 53012563

IUPAC4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4c(C)noc4C)CC3)c3ccccc32)c1
InChIInChI=1S/C27H29N3O4S/c1-18-27(20(3)34-28-18)35(31,32)29-14-12-22(13-15-29)26-19(2)30(25-11-6-5-10-24(25)26)17-21-8-7-9-23(16-21)33-4/h5-12,16H,13-15,17H2,1-4H3
InChIKeyIJVFSWYNNDTZPI-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.09
Rot. Bonds6

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

4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 53012563) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-[[4-[1-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID53012563
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4c(C)noc4C)CC3)c3ccccc32)c1
InChIInChI=1S/C27H29N3O4S/c1-18-27(20(3)34-28-18)35(31,32)29-14-12-22(13-15-29)26-19(2)30(25-11-6-5-10-24(25)26)17-21-8-7-9-23(16-21)33-4/h5-12,16H,13-15,17H2,1-4H3
InChIKeyIJVFSWYNNDTZPI-UHFFFAOYSA-N
XLogP5.09
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 53012563) is 4-[[4-[1-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is COc1cccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4c(C)noc4C)CC3)c3ccccc32)c1.
What is the InChIKey of 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is IJVFSWYNNDTZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-18-27(20(3)34-28-18)35(31,32)29-14-12-22(13-15-29)26-19(2)30(25-11-6-5-10-24(25)26)17-21-8-7-9-23(16-21)33-4/h5-12,16H,13-15,17H2,1-4H3.
What are the key properties of 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 491.61 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 53012563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).