2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one

C21H24N2O2 — CID 10544855

IUPAC2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one
SMILESCc1ccc(CNCC2CCc3ccc4c(c3O2)CC(=O)N4)c(C)c1
InChIInChI=1S/C21H24N2O2/c1-13-3-4-16(14(2)9-13)11-22-12-17-7-5-15-6-8-19-18(21(15)25-17)10-20(24)23-19/h3-4,6,8-9,17,22H,5,7,10-12H2,1-2H3,(H,23,24)
InChIKeyHCIJVCFSUACOOT-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.28
Rot. Bonds4

About 2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one

2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one (PubChem CID 10544855) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one.

Molecular Properties

Compound Name2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one
PubChem CID10544855
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one
SMILESCc1ccc(CNCC2CCc3ccc4c(c3O2)CC(=O)N4)c(C)c1
InChIInChI=1S/C21H24N2O2/c1-13-3-4-16(14(2)9-13)11-22-12-17-7-5-15-6-8-19-18(21(15)25-17)10-20(24)23-19/h3-4,6,8-9,17,22H,5,7,10-12H2,1-2H3,(H,23,24)
InChIKeyHCIJVCFSUACOOT-UHFFFAOYSA-N
XLogP3.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one?
The IUPAC name of 2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one (CID 10544855) is 2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one.
What is the SMILES notation for 2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one?
The canonical SMILES for 2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one is Cc1ccc(CNCC2CCc3ccc4c(c3O2)CC(=O)N4)c(C)c1.
What is the InChIKey of 2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one?
The InChIKey is HCIJVCFSUACOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-13-3-4-16(14(2)9-13)11-22-12-17-7-5-15-6-8-19-18(21(15)25-17)10-20(24)23-19/h3-4,6,8-9,17,22H,5,7,10-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one?
2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one has a molecular weight of 336.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethylphenyl)methylamino]methyl]-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one is sourced from PubChem (CID 10544855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).