tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate

C18H21NO3 — CID 102202923

IUPACtert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CCC(=O)CC2
InChIInChI=1S/C18H21NO3/c1-18(2,3)22-17(21)19-15-7-5-4-6-13(15)14-10-8-12(20)9-11-16(14)19/h4-7H,8-11H2,1-3H3
InChIKeyLHJPEVRPANQTJL-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.87
Rot. Bonds

About tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate

tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate (PubChem CID 102202923) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
PubChem CID102202923
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nametert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CCC(=O)CC2
InChIInChI=1S/C18H21NO3/c1-18(2,3)22-17(21)19-15-7-5-4-6-13(15)14-10-8-12(20)9-11-16(14)19/h4-7H,8-11H2,1-3H3
InChIKeyLHJPEVRPANQTJL-UHFFFAOYSA-N
XLogP3.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 10958059
tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate?
The IUPAC name of tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate (CID 102202923) is tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate?
The canonical SMILES for tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)CCC(=O)CC2.
What is the InChIKey of tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate?
The InChIKey is LHJPEVRPANQTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-18(2,3)22-17(21)19-15-7-5-4-6-13(15)14-10-8-12(20)9-11-16(14)19/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate?
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate is sourced from PubChem (CID 102202923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).