3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide

C25H31N3O5S — CID 16736603

IUPAC3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(OCCOCc4ccccc4)cc23)CC1
InChIInChI=1S/C25H31N3O5S/c1-2-34(30,31)28-10-8-19(9-11-28)23-16-27-24-21(23)14-20(15-22(24)25(26)29)33-13-12-32-17-18-6-4-3-5-7-18/h3-7,14-16,19,27H,2,8-13,17H2,1H3,(H2,26,29)
InChIKeyNVQCHZUTIHXMSF-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.39
Rot. Bonds10

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide

3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide (PubChem CID 16736603) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide
PubChem CID16736603
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(OCCOCc4ccccc4)cc23)CC1
InChIInChI=1S/C25H31N3O5S/c1-2-34(30,31)28-10-8-19(9-11-28)23-16-27-24-21(23)14-20(15-22(24)25(26)29)33-13-12-32-17-18-6-4-3-5-7-18/h3-7,14-16,19,27H,2,8-13,17H2,1H3,(H2,26,29)
InChIKeyNVQCHZUTIHXMSF-UHFFFAOYSA-N
XLogP3.39
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.39
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-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide?
The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide (CID 16736603) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(OCCOCc4ccccc4)cc23)CC1.
What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide?
The InChIKey is NVQCHZUTIHXMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-2-34(30,31)28-10-8-19(9-11-28)23-16-27-24-21(23)14-20(15-22(24)25(26)29)33-13-12-32-17-18-6-4-3-5-7-18/h3-7,14-16,19,27H,2,8-13,17H2,1H3,(H2,26,29).
What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide?
3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-(2-phenylmethoxyethoxy)-1H-indole-7-carboxamide is sourced from PubChem (CID 16736603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).