ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate

C30H28ClN5O4S — CID 19085332

IUPACethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cc2ccccc2[nH]1)c1nnc(C)n1-c1sc(CC)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C30H28ClN5O4S/c1-4-19-15-21(27(38)20-11-7-8-12-22(20)31)30(41-19)36-17(3)34-35-28(36)24(16-26(37)40-5-2)33-29(39)25-14-18-10-6-9-13-23(18)32-25/h6-15,24,32H,4-5,16H2,1-3H3,(H,33,39)
InChIKeyPZDYQLGUZDJKDF-UHFFFAOYSA-N
MW590.11 g/mol
LogP5.99
Rot. Bonds10

About ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate

ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate (PubChem CID 19085332) has the molecular formula C30H28ClN5O4S and a molecular weight of 590.11 g/mol. Its IUPAC name is ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate
PubChem CID19085332
Molecular FormulaC30H28ClN5O4S
Molecular Weight590.11 g/mol
Exact Mass589.16
IUPAC Nameethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cc2ccccc2[nH]1)c1nnc(C)n1-c1sc(CC)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C30H28ClN5O4S/c1-4-19-15-21(27(38)20-11-7-8-12-22(20)31)30(41-19)36-17(3)34-35-28(36)24(16-26(37)40-5-2)33-29(39)25-14-18-10-6-9-13-23(18)32-25/h6-15,24,32H,4-5,16H2,1-3H3,(H,33,39)
InChIKeyPZDYQLGUZDJKDF-UHFFFAOYSA-N
XLogP5.99
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.11
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate with MolForge

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Related Compounds

N-[[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-(2H-tetrazol-5-yl)methyl]-1H-indole-2-carboxamide
CID 54196712
(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone
CID 19085173
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
(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
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
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
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
methyl 3-(1H-indole-2-carbonylamino)pentanoate
CID 112533189
benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate
CID 139710248
ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811
N-[(4-ethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methyl]-1H-indole-2-carboxamide
CID 67728007

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate?
The IUPAC name of 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) is ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate.
What is the SMILES notation for ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate?
The canonical SMILES for ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate is CCOC(=O)CC(NC(=O)c1cc2ccccc2[nH]1)c1nnc(C)n1-c1sc(CC)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate?
The InChIKey is PZDYQLGUZDJKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O4S/c1-4-19-15-21(27(38)20-11-7-8-12-22(20)31)30(41-19)36-17(3)34-35-28(36)24(16-26(37)40-5-2)33-29(39)25-14-18-10-6-9-13-23(18)32-25/h6-15,24,32H,4-5,16H2,1-3H3,(H,33,39).
What are the key properties of ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate?
ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate has a molecular weight of 590.11 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]-3-(1H-indole-2-carbonylamino)propanoate is sourced from PubChem (CID 19085332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).