1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone

C28H27N3O3S — CID 5067209

IUPAC1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C28H27N3O3S/c1-30-17-27(23-6-4-5-7-25(23)30)35-18-28(32)31-26(20-10-14-22(34-3)15-11-20)16-24(29-31)19-8-12-21(33-2)13-9-19/h4-15,17,26H,16,18H2,1-3H3
InChIKeyGPWBIUHSEYZJOQ-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.67
Rot. Bonds7

About 1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone

1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone (PubChem CID 5067209) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
PubChem CID5067209
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C28H27N3O3S/c1-30-17-27(23-6-4-5-7-25(23)30)35-18-28(32)31-26(20-10-14-22(34-3)15-11-20)16-24(29-31)19-8-12-21(33-2)13-9-19/h4-15,17,26H,16,18H2,1-3H3
InChIKeyGPWBIUHSEYZJOQ-UHFFFAOYSA-N
XLogP5.67
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
The IUPAC name of 1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone (CID 5067209) is 1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone.
What is the SMILES notation for 1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
The canonical SMILES for 1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone is COc1ccc(C2=NN(C(=O)CSc3cn(C)c4ccccc34)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
The InChIKey is GPWBIUHSEYZJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-30-17-27(23-6-4-5-7-25(23)30)35-18-28(32)31-26(20-10-14-22(34-3)15-11-20)16-24(29-31)19-8-12-21(33-2)13-9-19/h4-15,17,26H,16,18H2,1-3H3.
What are the key properties of 1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone has a molecular weight of 485.61 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone is sourced from PubChem (CID 5067209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).