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

C29H29N5O3S — CID 4620308

IUPACN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2CCc2ccccc2)cc1
InChIInChI=1S/C29H29N5O3S/c1-37-24-13-11-23(12-14-24)28(36)30-19-26-31-32-29(34(26)17-15-21-7-3-2-4-8-21)38-20-27(35)33-18-16-22-9-5-6-10-25(22)33/h2-14H,15-20H2,1H3,(H,30,36)
InChIKeyIXFWXQKOVABDRR-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.14
Rot. Bonds10

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

N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 4620308) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID4620308
Molecular FormulaC29H29N5O3S
Molecular Weight527.65 g/mol
Exact Mass527.20
IUPAC NameN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2CCc2ccccc2)cc1
InChIInChI=1S/C29H29N5O3S/c1-37-24-13-11-23(12-14-24)28(36)30-19-26-31-32-29(34(26)17-15-21-7-3-2-4-8-21)38-20-27(35)33-18-16-22-9-5-6-10-25(22)33/h2-14H,15-20H2,1H3,(H,30,36)
InChIKeyIXFWXQKOVABDRR-UHFFFAOYSA-N
XLogP4.14
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

Cambridge id 6959903
CID 1277248
methyl 3-[({[4-ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 2215171
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2964970
N-{4-[3-Butyl-5-(4-methoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-2-(1H-tetrazol-5-yl)-benzamide
CID 10053393
N-{4-[3-Butyl-5-(4-methoxy-phenylmethanesulfinyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-2-(1H-tetrazol-5-yl)-benzamide
CID 10370801
2-{4-Ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(4-methoxy-phenyl)-ethanone
CID 647326
4-(2-{5-[(4-Methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetylamino)-benzoic acid ethyl ester
CID 652372
1-(4-Methoxy-phenyl)-2-{5-[(4-methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 654433
N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide
CID 1262685
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740
N-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 1266204
2-(4-methoxyphenyl)-N-{[5-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}acetamide
CID 1314793

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 4620308) is N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2CCc2ccccc2)cc1.
What is the InChIKey of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is IXFWXQKOVABDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-37-24-13-11-23(12-14-24)28(36)30-19-26-31-32-29(34(26)17-15-21-7-3-2-4-8-21)38-20-27(35)33-18-16-22-9-5-6-10-25(22)33/h2-14H,15-20H2,1H3,(H,30,36).
What are the key properties of N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 527.65 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 4620308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).