2-[2-[[7-(2-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]acetic acid

C28H23ClN6O3S — CID 67727724

IUPAC2-[2-[[7-(2-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]acetic acid
SMILESCCc1cc2c(s1)-n1c(nnc1N(C)C(=O)c1cc3ccccc3n1CC(=O)O)CN=C2c1ccccc1Cl
InChIInChI=1S/C28H23ClN6O3S/c1-3-17-13-19-25(18-9-5-6-10-20(18)29)30-14-23-31-32-28(35(23)27(19)39-17)33(2)26(38)22-12-16-8-4-7-11-21(16)34(22)15-24(36)37/h4-13H,3,14-15H2,1-2H3,(H,36,37)
InChIKeyHDOAOCCTQVEIPF-UHFFFAOYSA-N
MW559.05 g/mol
LogP5.21
Rot. Bonds6

About 2-[2-[[7-(2-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]acetic acid

2-[2-[[7-(2-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]acetic acid (PubChem CID 67727724) has the molecular formula C28H23ClN6O3S and a molecular weight of 559.05 g/mol. Its IUPAC name is 2-[2-[[7-(2-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]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-(2-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]acetic acid
PubChem CID67727724
Molecular FormulaC28H23ClN6O3S
Molecular Weight559.05 g/mol
Exact Mass558.12
IUPAC Name2-[2-[[7-(2-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]acetic acid
SMILESCCc1cc2c(s1)-n1c(nnc1N(C)C(=O)c1cc3ccccc3n1CC(=O)O)CN=C2c1ccccc1Cl
InChIInChI=1S/C28H23ClN6O3S/c1-3-17-13-19-25(18-9-5-6-10-20(18)29)30-14-23-31-32-28(35(23)27(19)39-17)33(2)26(38)22-12-16-8-4-7-11-21(16)34(22)15-24(36)37/h4-13H,3,14-15H2,1-2H3,(H,36,37)
InChIKeyHDOAOCCTQVEIPF-UHFFFAOYSA-N
XLogP5.21
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.05
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[7-(2-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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-(2-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]acetic acid?
The IUPAC name of 2-[2-[[7-(2-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]acetic acid (CID 67727724) is 2-[2-[[7-(2-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]acetic acid.
What is the SMILES notation for 2-[2-[[7-(2-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]acetic acid?
The canonical SMILES for 2-[2-[[7-(2-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]acetic acid is CCc1cc2c(s1)-n1c(nnc1N(C)C(=O)c1cc3ccccc3n1CC(=O)O)CN=C2c1ccccc1Cl.
What is the InChIKey of 2-[2-[[7-(2-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]acetic acid?
The InChIKey is HDOAOCCTQVEIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O3S/c1-3-17-13-19-25(18-9-5-6-10-20(18)29)30-14-23-31-32-28(35(23)27(19)39-17)33(2)26(38)22-12-16-8-4-7-11-21(16)34(22)15-24(36)37/h4-13H,3,14-15H2,1-2H3,(H,36,37).
What are the key properties of 2-[2-[[7-(2-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]acetic acid?
2-[2-[[7-(2-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]acetic acid has a molecular weight of 559.05 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-(2-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]acetic acid is sourced from PubChem (CID 67727724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).