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

C27H22ClNO — CID 154706852

IUPAC6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol
SMILESCN1c2cc(Cl)ccc2C2(C)CC(c3ccccc3)=C(C#Cc3ccccc3)C12O
InChIInChI=1S/C27H22ClNO/c1-26-18-22(20-11-7-4-8-12-20)23(15-13-19-9-5-3-6-10-19)27(26,30)29(2)25-17-21(28)14-16-24(25)26/h3-12,14,16-17,30H,18H2,1-2H3
InChIKeyZYNOULFJOKVXQO-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.65
Rot. Bonds1

About 6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol

6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol (PubChem CID 154706852) has the molecular formula C27H22ClNO and a molecular weight of 411.93 g/mol. Its IUPAC name is 6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol.

Molecular Properties

Compound Name6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol
PubChem CID154706852
Molecular FormulaC27H22ClNO
Molecular Weight411.93 g/mol
Exact Mass411.14
IUPAC Name6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol
SMILESCN1c2cc(Cl)ccc2C2(C)CC(c3ccccc3)=C(C#Cc3ccccc3)C12O
InChIInChI=1S/C27H22ClNO/c1-26-18-22(20-11-7-4-8-12-20)23(15-13-19-9-5-3-6-10-19)27(26,30)29(2)25-17-21(28)14-16-24(25)26/h3-12,14,16-17,30H,18H2,1-2H3
InChIKeyZYNOULFJOKVXQO-UHFFFAOYSA-N
XLogP5.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.65
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 6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
The IUPAC name of 6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol (CID 154706852) is 6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol.
What is the SMILES notation for 6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
The canonical SMILES for 6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol is CN1c2cc(Cl)ccc2C2(C)CC(c3ccccc3)=C(C#Cc3ccccc3)C12O.
What is the InChIKey of 6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
The InChIKey is ZYNOULFJOKVXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO/c1-26-18-22(20-11-7-4-8-12-20)23(15-13-19-9-5-3-6-10-19)27(26,30)29(2)25-17-21(28)14-16-24(25)26/h3-12,14,16-17,30H,18H2,1-2H3.
What are the key properties of 6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol?
6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol has a molecular weight of 411.93 g/mol, XLogP of 5.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,8b-dimethyl-2-phenyl-3-(2-phenylethynyl)-1H-cyclopenta[b]indol-3a-ol is sourced from PubChem (CID 154706852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).