6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one

C15H17NO3 — CID 10563217

IUPAC6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one
SMILESCOc1ccc2c(c1OC)CCC1=C2C(C)C(=O)N1
InChIInChI=1S/C15H17NO3/c1-8-13-9-5-7-12(18-2)14(19-3)10(9)4-6-11(13)16-15(8)17/h5,7-8H,4,6H2,1-3H3,(H,16,17)
InChIKeyKXOODBLTQVJOTR-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.13
Rot. Bonds2

About 6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one

6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one (PubChem CID 10563217) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one.

Molecular Properties

Compound Name6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one
PubChem CID10563217
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one
SMILESCOc1ccc2c(c1OC)CCC1=C2C(C)C(=O)N1
InChIInChI=1S/C15H17NO3/c1-8-13-9-5-7-12(18-2)14(19-3)10(9)4-6-11(13)16-15(8)17/h5,7-8H,4,6H2,1-3H3,(H,16,17)
InChIKeyKXOODBLTQVJOTR-UHFFFAOYSA-N
XLogP2.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one?
The IUPAC name of 6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one (CID 10563217) is 6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one.
What is the SMILES notation for 6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one?
The canonical SMILES for 6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one is COc1ccc2c(c1OC)CCC1=C2C(C)C(=O)N1.
What is the InChIKey of 6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one?
The InChIKey is KXOODBLTQVJOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-8-13-9-5-7-12(18-2)14(19-3)10(9)4-6-11(13)16-15(8)17/h5,7-8H,4,6H2,1-3H3,(H,16,17).
What are the key properties of 6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one?
6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one has a molecular weight of 259.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-methyl-1,3,4,5-tetrahydrobenzo[e]indol-2-one is sourced from PubChem (CID 10563217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).