N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide

C23H22N4OS — CID 89066683

IUPACN-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(Sc3ccccc3N)cn(Cc3cccnc3)c2c1
InChIInChI=1S/C23H22N4OS/c1-2-23(28)26-17-9-10-18-20(12-17)27(14-16-6-5-11-25-13-16)15-22(18)29-21-8-4-3-7-19(21)24/h3-13,15H,2,14,24H2,1H3,(H,26,28)
InChIKeyCPKMONUIHHVTOZ-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.17
Rot. Bonds6

About N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide

N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide (PubChem CID 89066683) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide.

Molecular Properties

Compound NameN-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide
PubChem CID89066683
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(Sc3ccccc3N)cn(Cc3cccnc3)c2c1
InChIInChI=1S/C23H22N4OS/c1-2-23(28)26-17-9-10-18-20(12-17)27(14-16-6-5-11-25-13-16)15-22(18)29-21-8-4-3-7-19(21)24/h3-13,15H,2,14,24H2,1H3,(H,26,28)
InChIKeyCPKMONUIHHVTOZ-UHFFFAOYSA-N
XLogP5.17
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide?
The IUPAC name of N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide (CID 89066683) is N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide.
What is the SMILES notation for N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide?
The canonical SMILES for N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide is CCC(=O)Nc1ccc2c(Sc3ccccc3N)cn(Cc3cccnc3)c2c1.
What is the InChIKey of N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide?
The InChIKey is CPKMONUIHHVTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-2-23(28)26-17-9-10-18-20(12-17)27(14-16-6-5-11-25-13-16)15-22(18)29-21-8-4-3-7-19(21)24/h3-13,15H,2,14,24H2,1H3,(H,26,28).
What are the key properties of N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide?
N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide has a molecular weight of 402.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide is sourced from PubChem (CID 89066683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).