N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide

C28H27N5O2S — CID 1417374

IUPACN-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide
SMILESCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C28H27N5O2S/c1-32-27(22-12-14-23(15-13-22)29-25(34)16-11-20-7-3-2-4-8-20)30-31-28(32)36-19-26(35)33-18-17-21-9-5-6-10-24(21)33/h2-10,12-15H,11,16-19H2,1H3,(H,29,34)
InChIKeyNNYCCANQEPDNKA-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.73
Rot. Bonds8

About N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide

N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide (PubChem CID 1417374) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide
PubChem CID1417374
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC NameN-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide
SMILESCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C28H27N5O2S/c1-32-27(22-12-14-23(15-13-22)29-25(34)16-11-20-7-3-2-4-8-20)30-31-28(32)36-19-26(35)33-18-17-21-9-5-6-10-24(21)33/h2-10,12-15H,11,16-19H2,1H3,(H,29,34)
InChIKeyNNYCCANQEPDNKA-UHFFFAOYSA-N
XLogP4.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2489380
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4819036
N-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide
CID 4179605
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 53127835
N-[4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-3-phenylpropanamide
CID 1439442
3-(2,3-dihydroindol-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
CID 108953092
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1154729
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
CID 46270869
N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide
CID 6495526
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide (CID 1417374) is N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide is Cn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide?
The InChIKey is NNYCCANQEPDNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-32-27(22-12-14-23(15-13-22)29-25(34)16-11-20-7-3-2-4-8-20)30-31-28(32)36-19-26(35)33-18-17-21-9-5-6-10-24(21)33/h2-10,12-15H,11,16-19H2,1H3,(H,29,34).
What are the key properties of N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide?
N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide has a molecular weight of 497.62 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 1417374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).