8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol

C28H25NO2 — CID 154706855

IUPAC8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol
SMILESCOCC12CC(c3ccccc3)=C(C#Cc3ccccc3)C1(O)N(C)c1ccccc12
InChIInChI=1S/C28H25NO2/c1-29-26-16-10-9-15-25(26)27(20-31-2)19-23(22-13-7-4-8-14-22)24(28(27,29)30)18-17-21-11-5-3-6-12-21/h3-16,30H,19-20H2,1-2H3
InChIKeyFKMMXAKVFXSABK-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.62
Rot. Bonds3

About 8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol

8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol (PubChem CID 154706855) has the molecular formula C28H25NO2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol.

Molecular Properties

Compound Name8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol
PubChem CID154706855
Molecular FormulaC28H25NO2
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Name8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol
SMILESCOCC12CC(c3ccccc3)=C(C#Cc3ccccc3)C1(O)N(C)c1ccccc12
InChIInChI=1S/C28H25NO2/c1-29-26-16-10-9-15-25(26)27(20-31-2)19-23(22-13-7-4-8-14-22)24(28(27,29)30)18-17-21-11-5-3-6-12-21/h3-16,30H,19-20H2,1-2H3
InChIKeyFKMMXAKVFXSABK-UHFFFAOYSA-N
XLogP4.62
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
The IUPAC name of 8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol (CID 154706855) is 8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol.
What is the SMILES notation for 8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
The canonical SMILES for 8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol is COCC12CC(c3ccccc3)=C(C#Cc3ccccc3)C1(O)N(C)c1ccccc12.
What is the InChIKey of 8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
The InChIKey is FKMMXAKVFXSABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO2/c1-29-26-16-10-9-15-25(26)27(20-31-2)19-23(22-13-7-4-8-14-22)24(28(27,29)30)18-17-21-11-5-3-6-12-21/h3-16,30H,19-20H2,1-2H3.
What are the key properties of 8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol has a molecular weight of 407.51 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8b-(methoxymethyl)-4-methyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol is sourced from PubChem (CID 154706855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).