tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate

C17H17NO3 — CID 58320787

IUPACtert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate
SMILESCN1C(=O)c2cccc3c(C(=O)OC(C)(C)C)ccc1c23
InChIInChI=1S/C17H17NO3/c1-17(2,3)21-16(20)11-8-9-13-14-10(11)6-5-7-12(14)15(19)18(13)4/h5-9H,1-4H3
InChIKeyYUVVOFXQWNJXAE-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.39
Rot. Bonds1

About tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate

tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate (PubChem CID 58320787) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate
PubChem CID58320787
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Nametert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate
SMILESCN1C(=O)c2cccc3c(C(=O)OC(C)(C)C)ccc1c23
InChIInChI=1S/C17H17NO3/c1-17(2,3)21-16(20)11-8-9-13-14-10(11)6-5-7-12(14)15(19)18(13)4/h5-9H,1-4H3
InChIKeyYUVVOFXQWNJXAE-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate?
The IUPAC name of tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate (CID 58320787) is tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate is CN1C(=O)c2cccc3c(C(=O)OC(C)(C)C)ccc1c23.
What is the InChIKey of tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate?
The InChIKey is YUVVOFXQWNJXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-17(2,3)21-16(20)11-8-9-13-14-10(11)6-5-7-12(14)15(19)18(13)4/h5-9H,1-4H3.
What are the key properties of tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate?
tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate is sourced from PubChem (CID 58320787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).