tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate

C16H15Cl2NO3 — CID 67378066

IUPACtert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3c(Cl)c(Cl)ccc31)CCC2=O
InChIInChI=1S/C16H15Cl2NO3/c1-16(2,3)22-15(21)19-10-6-5-9(17)13(18)12(10)8-4-7-11(20)14(8)19/h5-6H,4,7H2,1-3H3
InChIKeyYWQRVKPHNPIIIE-UHFFFAOYSA-N
MW340.21 g/mol
LogP4.86
Rot. Bonds

About tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate

tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate (PubChem CID 67378066) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate
PubChem CID67378066
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Nametert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3c(Cl)c(Cl)ccc31)CCC2=O
InChIInChI=1S/C16H15Cl2NO3/c1-16(2,3)22-15(21)19-10-6-5-9(17)13(18)12(10)8-4-7-11(20)14(8)19/h5-6H,4,7H2,1-3H3
InChIKeyYWQRVKPHNPIIIE-UHFFFAOYSA-N
XLogP4.86
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate?
The IUPAC name of tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate (CID 67378066) is tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate.
What is the SMILES notation for tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate?
The canonical SMILES for tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate is CC(C)(C)OC(=O)n1c2c(c3c(Cl)c(Cl)ccc31)CCC2=O.
What is the InChIKey of tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate?
The InChIKey is YWQRVKPHNPIIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c1-16(2,3)22-15(21)19-10-6-5-9(17)13(18)12(10)8-4-7-11(20)14(8)19/h5-6H,4,7H2,1-3H3.
What are the key properties of tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate?
tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate has a molecular weight of 340.21 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7,8-dichloro-3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate is sourced from PubChem (CID 67378066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).