3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole

C30H30FN3O4S — CID 54613417

IUPAC3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(C(c3c[nH]c4ccc(OC)cc34)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C30H30FN3O4S/c1-37-21-5-9-28-24(15-21)26(17-32-28)30(27-18-33-29-10-6-22(38-2)16-25(27)29)19-11-13-34(14-12-19)39(35,36)23-7-3-20(31)4-8-23/h3-10,15-19,30,32-33H,11-14H2,1-2H3
InChIKeyKNWDNTKNGRUDNC-UHFFFAOYSA-N
MW547.65 g/mol
LogP6.04
Rot. Bonds7

About 3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole

3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole (PubChem CID 54613417) has the molecular formula C30H30FN3O4S and a molecular weight of 547.65 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
PubChem CID54613417
Molecular FormulaC30H30FN3O4S
Molecular Weight547.65 g/mol
Exact Mass547.19
IUPAC Name3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(C(c3c[nH]c4ccc(OC)cc34)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C30H30FN3O4S/c1-37-21-5-9-28-24(15-21)26(17-32-28)30(27-18-33-29-10-6-22(38-2)16-25(27)29)19-11-13-34(14-12-19)39(35,36)23-7-3-20(31)4-8-23/h3-10,15-19,30,32-33H,11-14H2,1-2H3
InChIKeyKNWDNTKNGRUDNC-UHFFFAOYSA-N
XLogP6.04
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole?
The IUPAC name of 3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole (CID 54613417) is 3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole is COc1ccc2[nH]cc(C(c3c[nH]c4ccc(OC)cc34)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole?
The InChIKey is KNWDNTKNGRUDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4S/c1-37-21-5-9-28-24(15-21)26(17-32-28)30(27-18-33-29-10-6-22(38-2)16-25(27)29)19-11-13-34(14-12-19)39(35,36)23-7-3-20(31)4-8-23/h3-10,15-19,30,32-33H,11-14H2,1-2H3.
What are the key properties of 3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole?
3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole has a molecular weight of 547.65 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole is sourced from PubChem (CID 54613417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).