N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide

C25H31N3O5S — CID 20919028

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
SMILESCOc1ccc(CCNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-18(25(29)26-12-10-19-6-9-23(32-2)24(16-19)33-3)28-15-11-20-17-21(7-8-22(20)28)34(30,31)27-13-4-5-14-27/h6-9,11,15-18H,4-5,10,12-14H2,1-3H3,(H,26,29)
InChIKeyJRDNMGVXDFKHDW-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.36
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide (PubChem CID 20919028) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
PubChem CID20919028
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
SMILESCOc1ccc(CCNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-18(25(29)26-12-10-19-6-9-23(32-2)24(16-19)33-3)28-15-11-20-17-21(7-8-22(20)28)34(30,31)27-13-4-5-14-27/h6-9,11,15-18H,4-5,10,12-14H2,1-3H3,(H,26,29)
InChIKeyJRDNMGVXDFKHDW-UHFFFAOYSA-N
XLogP3.36
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide (CID 20919028) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide is COc1ccc(CCNC(=O)C(C)n2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
The InChIKey is JRDNMGVXDFKHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-18(25(29)26-12-10-19-6-9-23(32-2)24(16-19)33-3)28-15-11-20-17-21(7-8-22(20)28)34(30,31)27-13-4-5-14-27/h6-9,11,15-18H,4-5,10,12-14H2,1-3H3,(H,26,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide has a molecular weight of 485.61 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide is sourced from PubChem (CID 20919028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).