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

C16H17NO3 — CID 19003071

IUPACtert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CCC2=O
InChIInChI=1S/C16H17NO3/c1-16(2,3)20-15(19)17-12-7-5-4-6-10(12)11-8-9-13(18)14(11)17/h4-7H,8-9H2,1-3H3
InChIKeyLZSWRMIFVRYZMI-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.55
Rot. Bonds

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

tert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate (PubChem CID 19003071) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate
PubChem CID19003071
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nametert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CCC2=O
InChIInChI=1S/C16H17NO3/c1-16(2,3)20-15(19)17-12-7-5-4-6-10(12)11-8-9-13(18)14(11)17/h4-7H,8-9H2,1-3H3
InChIKeyLZSWRMIFVRYZMI-UHFFFAOYSA-N
XLogP3.55
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate?
The IUPAC name of tert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate (CID 19003071) is tert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)CCC2=O.
What is the InChIKey of tert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate?
The InChIKey is LZSWRMIFVRYZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(2,3)20-15(19)17-12-7-5-4-6-10(12)11-8-9-13(18)14(11)17/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate?
tert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-1,2-dihydrocyclopenta[b]indole-4-carboxylate is sourced from PubChem (CID 19003071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).