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

C30H27ClN6O3S — CID 67727823

IUPACethyl 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
SMILESCCOC(=O)Cn1c(C(=O)NCc2nnc3n2-c2sc(CC)cc2C(c2ccc(Cl)cc2)=NC3)cc2ccccc21
InChIInChI=1S/C30H27ClN6O3S/c1-3-21-14-22-28(18-9-11-20(31)12-10-18)32-15-25-34-35-26(37(25)30(22)41-21)16-33-29(39)24-13-19-7-5-6-8-23(19)36(24)17-27(38)40-4-2/h5-14H,3-4,15-17H2,1-2H3,(H,33,39)
InChIKeySIJYWQJGLBGVCC-UHFFFAOYSA-N
MW587.11 g/mol
LogP5.34
Rot. Bonds8

About 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

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 (PubChem CID 67727823) has the molecular formula C30H27ClN6O3S and a molecular weight of 587.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID67727823
Molecular FormulaC30H27ClN6O3S
Molecular Weight587.11 g/mol
Exact Mass586.16
IUPAC Nameethyl 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
SMILESCCOC(=O)Cn1c(C(=O)NCc2nnc3n2-c2sc(CC)cc2C(c2ccc(Cl)cc2)=NC3)cc2ccccc21
InChIInChI=1S/C30H27ClN6O3S/c1-3-21-14-22-28(18-9-11-20(31)12-10-18)32-15-25-34-35-26(37(25)30(22)41-21)16-33-29(39)24-13-19-7-5-6-8-23(19)36(24)17-27(38)40-4-2/h5-14H,3-4,15-17H2,1-2H3,(H,33,39)
InChIKeySIJYWQJGLBGVCC-UHFFFAOYSA-N
XLogP5.34
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.11
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cn1c(C(=O)NCc2nnc3n2-c2sc(CC)cc2C(c2ccc(Cl)cc2)=NC3)cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is SIJYWQJGLBGVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O3S/c1-3-21-14-22-28(18-9-11-20(31)12-10-18)32-15-25-34-35-26(37(25)30(22)41-21)16-33-29(39)24-13-19-7-5-6-8-23(19)36(24)17-27(38)40-4-2/h5-14H,3-4,15-17H2,1-2H3,(H,33,39).
What are the key properties of 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?
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 has a molecular weight of 587.11 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67727823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).