3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide

C29H37N3O4S — CID 58081076

IUPAC3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(CCC(C)C)c5c(c4)OCC5)cc23)CC1
InChIInChI=1S/C29H37N3O4S/c1-4-37(34,35)32-10-7-19(8-11-32)26-17-31-28-24(26)14-22(15-25(28)29(30)33)21-13-20(6-5-18(2)3)23-9-12-36-27(23)16-21/h13-19,31H,4-12H2,1-3H3,(H2,30,33)
InChIKeyAJDAJEAWHWMQAU-UHFFFAOYSA-N
MW523.70 g/mol
LogP4.99
Rot. Bonds8

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide

3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide (PubChem CID 58081076) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide
PubChem CID58081076
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(CCC(C)C)c5c(c4)OCC5)cc23)CC1
InChIInChI=1S/C29H37N3O4S/c1-4-37(34,35)32-10-7-19(8-11-32)26-17-31-28-24(26)14-22(15-25(28)29(30)33)21-13-20(6-5-18(2)3)23-9-12-36-27(23)16-21/h13-19,31H,4-12H2,1-3H3,(H2,30,33)
InChIKeyAJDAJEAWHWMQAU-UHFFFAOYSA-N
XLogP4.99
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide (CID 58081076) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(CCC(C)C)c5c(c4)OCC5)cc23)CC1.
What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide?
The InChIKey is AJDAJEAWHWMQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-4-37(34,35)32-10-7-19(8-11-32)26-17-31-28-24(26)14-22(15-25(28)29(30)33)21-13-20(6-5-18(2)3)23-9-12-36-27(23)16-21/h13-19,31H,4-12H2,1-3H3,(H2,30,33).
What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide?
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide has a molecular weight of 523.70 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(3-methylbutyl)-2,3-dihydro-1-benzofuran-6-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 58081076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).