N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide

C24H27N5O2S — CID 56562383

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
SMILESCCn1c(CCNC(=O)CCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C24H27N5O2S/c1-3-29-21(27-28-24(29)32)14-15-25-22(30)13-12-19-18-6-4-5-7-20(18)26-23(19)16-8-10-17(31-2)11-9-16/h4-11,26H,3,12-15H2,1-2H3,(H,25,30)(H,28,32)
InChIKeyKKUUYBAMIIPAPN-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.41
Rot. Bonds9

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide (PubChem CID 56562383) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
PubChem CID56562383
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
SMILESCCn1c(CCNC(=O)CCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C24H27N5O2S/c1-3-29-21(27-28-24(29)32)14-15-25-22(30)13-12-19-18-6-4-5-7-20(18)26-23(19)16-8-10-17(31-2)11-9-16/h4-11,26H,3,12-15H2,1-2H3,(H,25,30)(H,28,32)
InChIKeyKKUUYBAMIIPAPN-UHFFFAOYSA-N
XLogP4.41
TPSA87.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]ethyl]carbamate
CID 56558488
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 56562494
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 56578504
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 25492281
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(2-methylpropyl)propanamide
CID 17463237
N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 47088568
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-prop-2-enylpropanamide
CID 9076803
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9083534
3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid
CID 119237348
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 56803252
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(5-methylhexan-2-yl)propanamide
CID 16566418
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(1-methylpyrazol-3-yl)propanamide
CID 27034289

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide (CID 56562383) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide is CCn1c(CCNC(=O)CCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide?
The InChIKey is KKUUYBAMIIPAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-3-29-21(27-28-24(29)32)14-15-25-22(30)13-12-19-18-6-4-5-7-20(18)26-23(19)16-8-10-17(31-2)11-9-16/h4-11,26H,3,12-15H2,1-2H3,(H,25,30)(H,28,32).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide has a molecular weight of 449.58 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide is sourced from PubChem (CID 56562383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).