3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide

C18H22N2O2 — CID 91790857

IUPAC3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)c2[nH]c(C(=O)N[C@@H]3C[C@@H]4OCC[C@@H]43)c(C)c2c1
InChIInChI=1S/C18H22N2O2/c1-9-6-10(2)16-13(7-9)11(3)17(20-16)18(21)19-14-8-15-12(14)4-5-22-15/h6-7,12,14-15,20H,4-5,8H2,1-3H3,(H,19,21)/t12-,14-,15+/m1/s1
InChIKeyAVWVKUFRLFSGAT-YUELXQCFSA-N
MW298.39 g/mol
LogP3.00
Rot. Bonds2

About 3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide

3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide (PubChem CID 91790857) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide
PubChem CID91790857
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)c2[nH]c(C(=O)N[C@@H]3C[C@@H]4OCC[C@@H]43)c(C)c2c1
InChIInChI=1S/C18H22N2O2/c1-9-6-10(2)16-13(7-9)11(3)17(20-16)18(21)19-14-8-15-12(14)4-5-22-15/h6-7,12,14-15,20H,4-5,8H2,1-3H3,(H,19,21)/t12-,14-,15+/m1/s1
InChIKeyAVWVKUFRLFSGAT-YUELXQCFSA-N
XLogP3.00
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 133268115
3,5,7-trimethyl-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;hydrochloride
CID 154896293
2-(2,5-dimethylphenyl)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133267562
2,4-dimethyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-oxazole-5-carboxamide
CID 91763879
2,4-dimethyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]quinoline-7-carboxamide
CID 91769351
6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide
CID 133266869
2-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-5-carboxamide
CID 133266448
N-ethyl-3,5,7-trimethyl-N-[[(2R)-oxan-2-yl]methyl]-1H-indole-2-carboxamide
CID 97114573
1-[2-(1H-indol-3-yl)ethyl]-4-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-oxopyridine-3-carboxamide
CID 172672931
4-ethyl-2-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,3-thiazole-5-carboxamide
CID 133265806
2-(4-methylpyrazol-1-yl)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133264711
3-(3-hydroxy-3-methylbutyl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91763791

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide?
The IUPAC name of 3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide (CID 91790857) is 3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide is Cc1cc(C)c2[nH]c(C(=O)N[C@@H]3C[C@@H]4OCC[C@@H]43)c(C)c2c1.
What is the InChIKey of 3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide?
The InChIKey is AVWVKUFRLFSGAT-YUELXQCFSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-9-6-10(2)16-13(7-9)11(3)17(20-16)18(21)19-14-8-15-12(14)4-5-22-15/h6-7,12,14-15,20H,4-5,8H2,1-3H3,(H,19,21)/t12-,14-,15+/m1/s1.
What are the key properties of 3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide?
3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 91790857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).