3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide

C28H35FN4O3S — CID 71220970

IUPAC3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide
SMILESCCS(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(F)cc(CNC[C@@H]5CCCO5)c4)cc23)CC1
InChIInChI=1S/C28H35FN4O3S/c1-2-37(35)33-7-5-19(6-8-33)26-17-32-27-24(26)13-21(14-25(27)28(30)34)20-10-18(11-22(29)12-20)15-31-16-23-4-3-9-36-23/h10-14,17,19,23,31-32H,2-9,15-16H2,1H3,(H2,30,34)/t23-,37?/m0/s1
InChIKeyWXZILMOCNPUGCX-FZBBVYCTSA-N
MW526.68 g/mol
LogP4.20
Rot. Bonds9

About 3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide

3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide (PubChem CID 71220970) has the molecular formula C28H35FN4O3S and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide
PubChem CID71220970
Molecular FormulaC28H35FN4O3S
Molecular Weight526.68 g/mol
Exact Mass526.24
IUPAC Name3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide
SMILESCCS(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(F)cc(CNC[C@@H]5CCCO5)c4)cc23)CC1
InChIInChI=1S/C28H35FN4O3S/c1-2-37(35)33-7-5-19(6-8-33)26-17-32-27-24(26)13-21(14-25(27)28(30)34)20-10-18(11-22(29)12-20)15-31-16-23-4-3-9-36-23/h10-14,17,19,23,31-32H,2-9,15-16H2,1H3,(H2,30,34)/t23-,37?/m0/s1
InChIKeyWXZILMOCNPUGCX-FZBBVYCTSA-N
XLogP4.20
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 42630247
5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 66722998
5-(4-acetamidophenyl)-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 11202185
5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 42628905
5-[3-(3-cyclopentyl-3-oxopropyl)phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 58081088
3-(1-ethylsulfonylpiperidin-4-yl)-5-[2-fluoro-5-[(2-methoxyethylamino)methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66722913
3-(1,1-dioxothian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746457
[(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate
CID 66723291
ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
CID 143079375
3-(1,1-dioxothian-3-yl)-5-(4-fluorophenyl)-1H-indole-7-carboxamide
CID 59332691
2-[2-bromo-6-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide
CID 653263
5-[2-fluoro-5-[(3-methoxypropylamino)methyl]phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
CID 71221045

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide (CID 71220970) is 3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide is CCS(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(F)cc(CNC[C@@H]5CCCO5)c4)cc23)CC1.
What is the InChIKey of 3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide?
The InChIKey is WXZILMOCNPUGCX-FZBBVYCTSA-N. The full InChI is InChI=1S/C28H35FN4O3S/c1-2-37(35)33-7-5-19(6-8-33)26-17-32-27-24(26)13-21(14-25(27)28(30)34)20-10-18(11-22(29)12-20)15-31-16-23-4-3-9-36-23/h10-14,17,19,23,31-32H,2-9,15-16H2,1H3,(H2,30,34)/t23-,37?/m0/s1.
What are the key properties of 3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide?
3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 71220970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).