2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone

C29H27ClN4O3S — CID 2475840

IUPAC2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
SMILESCCc1cccc2c(C(=O)CSc3nnc(COc4ccc(OC)cc4)n3-c3ccc(C)c(Cl)c3)c[nH]c12
InChIInChI=1S/C29H27ClN4O3S/c1-4-19-6-5-7-23-24(15-31-28(19)23)26(35)17-38-29-33-32-27(16-37-22-12-10-21(36-3)11-13-22)34(29)20-9-8-18(2)25(30)14-20/h5-15,31H,4,16-17H2,1-3H3
InChIKeyDXNSZGXJRCHEQY-UHFFFAOYSA-N
MW547.08 g/mol
LogP6.84
Rot. Bonds10

About 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone

2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone (PubChem CID 2475840) has the molecular formula C29H27ClN4O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
PubChem CID2475840
Molecular FormulaC29H27ClN4O3S
Molecular Weight547.08 g/mol
Exact Mass546.15
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
SMILESCCc1cccc2c(C(=O)CSc3nnc(COc4ccc(OC)cc4)n3-c3ccc(C)c(Cl)c3)c[nH]c12
InChIInChI=1S/C29H27ClN4O3S/c1-4-19-6-5-7-23-24(15-31-28(19)23)26(35)17-38-29-33-32-27(16-37-22-12-10-21(36-3)11-13-22)34(29)20-9-8-18(2)25(30)14-20/h5-15,31H,4,16-17H2,1-3H3
InChIKeyDXNSZGXJRCHEQY-UHFFFAOYSA-N
XLogP6.84
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.08
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4307031
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 16506223
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16506218
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776
(3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 95705177
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 2418783
1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618516
N-(5-chloro-2-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3431395
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 7660911
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 4821281
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3291637

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone (CID 2475840) is 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone is CCc1cccc2c(C(=O)CSc3nnc(COc4ccc(OC)cc4)n3-c3ccc(C)c(Cl)c3)c[nH]c12.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
The InChIKey is DXNSZGXJRCHEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3S/c1-4-19-6-5-7-23-24(15-31-28(19)23)26(35)17-38-29-33-32-27(16-37-22-12-10-21(36-3)11-13-22)34(29)20-9-8-18(2)25(30)14-20/h5-15,31H,4,16-17H2,1-3H3.
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone has a molecular weight of 547.08 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 2475840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).