N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C18H22N2O2 — CID 171518746

IUPACN-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc2cc(CNC(=O)C3CC4CCC3O4)[nH]c2cc1C
InChIInChI=1S/C18H22N2O2/c1-10-5-12-7-13(20-16(12)6-11(10)2)9-19-18(21)15-8-14-3-4-17(15)22-14/h5-7,14-15,17,20H,3-4,8-9H2,1-2H3,(H,19,21)
InChIKeyXEKCSJMPFRVRMO-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.97
Rot. Bonds3

About N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171518746) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171518746
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc2cc(CNC(=O)C3CC4CCC3O4)[nH]c2cc1C
InChIInChI=1S/C18H22N2O2/c1-10-5-12-7-13(20-16(12)6-11(10)2)9-19-18(21)15-8-14-3-4-17(15)22-14/h5-7,14-15,17,20H,3-4,8-9H2,1-2H3,(H,19,21)
InChIKeyXEKCSJMPFRVRMO-UHFFFAOYSA-N
XLogP2.97
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 171518746) is N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc2cc(CNC(=O)C3CC4CCC3O4)[nH]c2cc1C.
What is the InChIKey of N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XEKCSJMPFRVRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-10-5-12-7-13(20-16(12)6-11(10)2)9-19-18(21)15-8-14-3-4-17(15)22-14/h5-7,14-15,17,20H,3-4,8-9H2,1-2H3,(H,19,21).
What are the key properties of N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171518746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).