N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide

C25H31N3O5S — CID 20918932

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-18-8-12-28(13-9-18)34(30,31)21-5-6-22-20(15-21)10-11-27(22)17-25(29)26-16-19-4-7-23(32-2)24(14-19)33-3/h4-7,10-11,14-15,18H,8-9,12-13,16-17H2,1-3H3,(H,26,29)
InChIKeyTVMBXBACDXNSLV-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.40
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide (PubChem CID 20918932) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide
PubChem CID20918932
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-18-8-12-28(13-9-18)34(30,31)21-5-6-22-20(15-21)10-11-27(22)17-25(29)26-16-19-4-7-23(32-2)24(14-19)33-3/h4-7,10-11,14-15,18H,8-9,12-13,16-17H2,1-3H3,(H,26,29)
InChIKeyTVMBXBACDXNSLV-UHFFFAOYSA-N
XLogP3.40
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide (CID 20918932) is N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide is COc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide?
The InChIKey is TVMBXBACDXNSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-18-8-12-28(13-9-18)34(30,31)21-5-6-22-20(15-21)10-11-27(22)17-25(29)26-16-19-4-7-23(32-2)24(14-19)33-3/h4-7,10-11,14-15,18H,8-9,12-13,16-17H2,1-3H3,(H,26,29).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide has a molecular weight of 485.61 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylpiperidin-1-yl)sulfonylindol-1-yl]acetamide is sourced from PubChem (CID 20918932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).