3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole

C25H26ClN3O3S — CID 58880183

IUPAC3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole
SMILESCCS(=O)(=O)c1cccc(-c2ccc(OCC3CCNCC3)c3[nH]c4ncc(Cl)cc4c23)c1
InChIInChI=1S/C25H26ClN3O3S/c1-2-33(30,31)19-5-3-4-17(12-19)20-6-7-22(32-15-16-8-10-27-11-9-16)24-23(20)21-13-18(26)14-28-25(21)29-24/h3-7,12-14,16,27H,2,8-11,15H2,1H3,(H,28,29)
InChIKeyPSTDMZVLWDEGNC-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.21
Rot. Bonds6

About 3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole

3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole (PubChem CID 58880183) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole
PubChem CID58880183
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole
SMILESCCS(=O)(=O)c1cccc(-c2ccc(OCC3CCNCC3)c3[nH]c4ncc(Cl)cc4c23)c1
InChIInChI=1S/C25H26ClN3O3S/c1-2-33(30,31)19-5-3-4-17(12-19)20-6-7-22(32-15-16-8-10-27-11-9-16)24-23(20)21-13-18(26)14-28-25(21)29-24/h3-7,12-14,16,27H,2,8-11,15H2,1H3,(H,28,29)
InChIKeyPSTDMZVLWDEGNC-UHFFFAOYSA-N
XLogP5.21
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole?
The IUPAC name of 3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole (CID 58880183) is 3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole?
The canonical SMILES for 3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole is CCS(=O)(=O)c1cccc(-c2ccc(OCC3CCNCC3)c3[nH]c4ncc(Cl)cc4c23)c1.
What is the InChIKey of 3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole?
The InChIKey is PSTDMZVLWDEGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-2-33(30,31)19-5-3-4-17(12-19)20-6-7-22(32-15-16-8-10-27-11-9-16)24-23(20)21-13-18(26)14-28-25(21)29-24/h3-7,12-14,16,27H,2,8-11,15H2,1H3,(H,28,29).
What are the key properties of 3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole?
3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole has a molecular weight of 484.02 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 58880183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).