ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate

C40H55ClN4O6S — CID 122664638

IUPACethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate
SMILESCCCCCCCCCCCCCCOC(=O)OC(C(=O)OCC)N1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21
InChIInChI=1S/C40H55ClN4O6S/c1-3-5-6-7-8-9-10-11-12-13-14-17-26-50-40(48)51-38(39(47)49-4-2)45-34-29-33(41)30(27-31(34)28-36(45)46)20-21-43-22-24-44(25-23-43)37-32-18-15-16-19-35(32)52-42-37/h15-16,18-19,27,29,38H,3-14,17,20-26,28H2,1-2H3
InChIKeyYTJUJCFOXKOQKV-UHFFFAOYSA-N
MW755.42 g/mol
LogP8.95
Rot. Bonds21

About ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate

ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate (PubChem CID 122664638) has the molecular formula C40H55ClN4O6S and a molecular weight of 755.42 g/mol. Its IUPAC name is ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate
PubChem CID122664638
Molecular FormulaC40H55ClN4O6S
Molecular Weight755.42 g/mol
Exact Mass754.35
IUPAC Nameethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate
SMILESCCCCCCCCCCCCCCOC(=O)OC(C(=O)OCC)N1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21
InChIInChI=1S/C40H55ClN4O6S/c1-3-5-6-7-8-9-10-11-12-13-14-17-26-50-40(48)51-38(39(47)49-4-2)45-34-29-33(41)30(27-31(34)28-36(45)46)20-21-43-22-24-44(25-23-43)37-32-18-15-16-19-35(32)52-42-37/h15-16,18-19,27,29,38H,3-14,17,20-26,28H2,1-2H3
InChIKeyYTJUJCFOXKOQKV-UHFFFAOYSA-N
XLogP8.95
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.42
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate?
The IUPAC name of ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate (CID 122664638) is ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate.
What is the SMILES notation for ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate?
The canonical SMILES for ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate is CCCCCCCCCCCCCCOC(=O)OC(C(=O)OCC)N1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21.
What is the InChIKey of ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate?
The InChIKey is YTJUJCFOXKOQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55ClN4O6S/c1-3-5-6-7-8-9-10-11-12-13-14-17-26-50-40(48)51-38(39(47)49-4-2)45-34-29-33(41)30(27-31(34)28-36(45)46)20-21-43-22-24-44(25-23-43)37-32-18-15-16-19-35(32)52-42-37/h15-16,18-19,27,29,38H,3-14,17,20-26,28H2,1-2H3.
What are the key properties of ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate?
ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate has a molecular weight of 755.42 g/mol, XLogP of 8.95, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]-2-tetradecoxycarbonyloxyacetate is sourced from PubChem (CID 122664638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).