ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate

C30H28ClN5O4S — CID 22439194

IUPACethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C(=O)NCc2nnc(C)n2-c2sc(CC)cc2C(=O)c2ccccc2Cl)cc2ccccc21
InChIInChI=1S/C30H28ClN5O4S/c1-4-20-15-22(28(38)21-11-7-8-12-23(21)31)30(41-20)36-18(3)33-34-26(36)16-32-29(39)25-14-19-10-6-9-13-24(19)35(25)17-27(37)40-5-2/h6-15H,4-5,16-17H2,1-3H3,(H,32,39)
InChIKeyCNQXNYDASSZMAW-UHFFFAOYSA-N
MW590.11 g/mol
LogP5.53
Rot. Bonds10

About ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate

ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate (PubChem CID 22439194) has the molecular formula C30H28ClN5O4S and a molecular weight of 590.11 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate
PubChem CID22439194
Molecular FormulaC30H28ClN5O4S
Molecular Weight590.11 g/mol
Exact Mass589.16
IUPAC Nameethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C(=O)NCc2nnc(C)n2-c2sc(CC)cc2C(=O)c2ccccc2Cl)cc2ccccc21
InChIInChI=1S/C30H28ClN5O4S/c1-4-20-15-22(28(38)21-11-7-8-12-23(21)31)30(41-20)36-18(3)33-34-26(36)16-32-29(39)25-14-19-10-6-9-13-24(19)35(25)17-27(37)40-5-2/h6-15H,4-5,16-17H2,1-3H3,(H,32,39)
InChIKeyCNQXNYDASSZMAW-UHFFFAOYSA-N
XLogP5.53
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.11
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate with MolForge

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Related Compounds

N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-1-[2-(dimethylamino)ethyl]indole-2-carboxamide;hydrochloride
CID 19085111
N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 19085277
3-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]benzoic acid
CID 19085310
ethyl 2-[2-[[7-(4-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methylcarbamoyl]indol-1-yl]acetate
CID 67727823
(E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
CID 19085297
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(3,4-dichlorobenzoyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752702
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(2-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752705
ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate
CID 19085332
3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
CID 19085349
2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid
CID 19085319
1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea
CID 19085342
1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085171

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate (CID 22439194) is ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate is CCOC(=O)Cn1c(C(=O)NCc2nnc(C)n2-c2sc(CC)cc2C(=O)c2ccccc2Cl)cc2ccccc21.
What is the InChIKey of ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate?
The InChIKey is CNQXNYDASSZMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O4S/c1-4-20-15-22(28(38)21-11-7-8-12-23(21)31)30(41-20)36-18(3)33-34-26(36)16-32-29(39)25-14-19-10-6-9-13-24(19)35(25)17-27(37)40-5-2/h6-15H,4-5,16-17H2,1-3H3,(H,32,39).
What are the key properties of ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate?
ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate has a molecular weight of 590.11 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate is sourced from PubChem (CID 22439194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).