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

C27H23NO — CID 154706857

IUPAC4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol
SMILESCN1c2ccccc2C2(C)CC(c3ccccc3)=C(C#Cc3ccccc3)C12O
InChIInChI=1S/C27H23NO/c1-26-19-22(21-13-7-4-8-14-21)23(18-17-20-11-5-3-6-12-20)27(26,29)28(2)25-16-10-9-15-24(25)26/h3-16,29H,19H2,1-2H3
InChIKeyVHQVUSXHGNISOS-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.99
Rot. Bonds1

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

4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol (PubChem CID 154706857) has the molecular formula C27H23NO and a molecular weight of 377.49 g/mol. Its IUPAC name is 4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol.

Molecular Properties

Compound Name4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol
PubChem CID154706857
Molecular FormulaC27H23NO
Molecular Weight377.49 g/mol
Exact Mass377.18
IUPAC Name4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol
SMILESCN1c2ccccc2C2(C)CC(c3ccccc3)=C(C#Cc3ccccc3)C12O
InChIInChI=1S/C27H23NO/c1-26-19-22(21-13-7-4-8-14-21)23(18-17-20-11-5-3-6-12-20)27(26,29)28(2)25-16-10-9-15-24(25)26/h3-16,29H,19H2,1-2H3
InChIKeyVHQVUSXHGNISOS-UHFFFAOYSA-N
XLogP4.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
The IUPAC name of 4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol (CID 154706857) is 4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol.
What is the SMILES notation for 4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
The canonical SMILES for 4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol is CN1c2ccccc2C2(C)CC(c3ccccc3)=C(C#Cc3ccccc3)C12O.
What is the InChIKey of 4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
The InChIKey is VHQVUSXHGNISOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO/c1-26-19-22(21-13-7-4-8-14-21)23(18-17-20-11-5-3-6-12-20)27(26,29)28(2)25-16-10-9-15-24(25)26/h3-16,29H,19H2,1-2H3.
What are the key properties of 4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol has a molecular weight of 377.49 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol is sourced from PubChem (CID 154706857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).