3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide

C22H27N3O4S2 — CID 59003292

IUPAC3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide
SMILESCOCCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccs4)cc23)CC1
InChIInChI=1S/C22H27N3O4S2/c1-29-9-3-11-31(27,28)25-7-5-15(6-8-25)19-14-24-21-17(19)12-16(13-18(21)22(23)26)20-4-2-10-30-20/h2,4,10,12-15,24H,3,5-9,11H2,1H3,(H2,23,26)
InChIKeyJKEGWZMIZMRIBD-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.54
Rot. Bonds8

About 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide

3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide (PubChem CID 59003292) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide
PubChem CID59003292
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide
SMILESCOCCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccs4)cc23)CC1
InChIInChI=1S/C22H27N3O4S2/c1-29-9-3-11-31(27,28)25-7-5-15(6-8-25)19-14-24-21-17(19)12-16(13-18(21)22(23)26)20-4-2-10-30-20/h2,4,10,12-15,24H,3,5-9,11H2,1H3,(H2,23,26)
InChIKeyJKEGWZMIZMRIBD-UHFFFAOYSA-N
XLogP3.54
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide?
The IUPAC name of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide (CID 59003292) is 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide is COCCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccs4)cc23)CC1.
What is the InChIKey of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide?
The InChIKey is JKEGWZMIZMRIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-29-9-3-11-31(27,28)25-7-5-15(6-8-25)19-14-24-21-17(19)12-16(13-18(21)22(23)26)20-4-2-10-30-20/h2,4,10,12-15,24H,3,5-9,11H2,1H3,(H2,23,26).
What are the key properties of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide?
3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide is sourced from PubChem (CID 59003292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).