5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

C23H25F2N3O4S — CID 16735976

IUPAC5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(OCc4ccc(F)c(F)c4)cc23)CC1
InChIInChI=1S/C23H25F2N3O4S/c1-2-33(30,31)28-7-5-15(6-8-28)19-12-27-22-17(19)10-16(11-18(22)23(26)29)32-13-14-3-4-20(24)21(25)9-14/h3-4,9-12,15,27H,2,5-8,13H2,1H3,(H2,26,29)
InChIKeyPWESLRDETZMYRK-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.65
Rot. Bonds7

About 5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (PubChem CID 16735976) has the molecular formula C23H25F2N3O4S and a molecular weight of 477.53 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
PubChem CID16735976
Molecular FormulaC23H25F2N3O4S
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC Name5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(OCc4ccc(F)c(F)c4)cc23)CC1
InChIInChI=1S/C23H25F2N3O4S/c1-2-33(30,31)28-7-5-15(6-8-28)19-12-27-22-17(19)10-16(11-18(22)23(26)29)32-13-14-3-4-20(24)21(25)9-14/h3-4,9-12,15,27H,2,5-8,13H2,1H3,(H2,26,29)
InChIKeyPWESLRDETZMYRK-UHFFFAOYSA-N
XLogP3.65
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (CID 16735976) is 5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(OCc4ccc(F)c(F)c4)cc23)CC1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The InChIKey is PWESLRDETZMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4S/c1-2-33(30,31)28-7-5-15(6-8-28)19-12-27-22-17(19)10-16(11-18(22)23(26)29)32-13-14-3-4-20(24)21(25)9-14/h3-4,9-12,15,27H,2,5-8,13H2,1H3,(H2,26,29).
What are the key properties of 5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide has a molecular weight of 477.53 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methoxy]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 16735976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).