4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane

C30H39NO — CID 143552960

IUPAC4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane
SMILESC=C(O)CCc1cccc(-n2c(-c3ccccc3)cc3c2CCC(C(C)(C)C)C3)c1.CC
InChIInChI=1S/C28H33NO.C2H6/c1-20(30)13-14-21-9-8-12-25(17-21)29-26-16-15-24(28(2,3)4)18-23(26)19-27(29)22-10-6-5-7-11-22;1-2/h5-12,17,19,24,30H,1,13-16,18H2,2-4H3;1-2H3
InChIKeyVSOBSRKGMSFPEK-UHFFFAOYSA-N
MW429.65 g/mol
LogP8.33
Rot. Bonds5

About 4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane

4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane (PubChem CID 143552960) has the molecular formula C30H39NO and a molecular weight of 429.65 g/mol. Its IUPAC name is 4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane.

Molecular Properties

Compound Name4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane
PubChem CID143552960
Molecular FormulaC30H39NO
Molecular Weight429.65 g/mol
Exact Mass429.30
IUPAC Name4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane
SMILESC=C(O)CCc1cccc(-n2c(-c3ccccc3)cc3c2CCC(C(C)(C)C)C3)c1.CC
InChIInChI=1S/C28H33NO.C2H6/c1-20(30)13-14-21-9-8-12-25(17-21)29-26-16-15-24(28(2,3)4)18-23(26)19-27(29)22-10-6-5-7-11-22;1-2/h5-12,17,19,24,30H,1,13-16,18H2,2-4H3;1-2H3
InChIKeyVSOBSRKGMSFPEK-UHFFFAOYSA-N
XLogP8.33
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane with MolForge

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Related Compounds

3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane
CID 143552951
3-[2-(4-fluorophenyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
CID 59214724
(E)-4-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-methylbut-2-enoic acid
CID 143214644
3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid
CID 24798001
5-(5-butan-2-yl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-2-chlorobenzoic acid;ethane
CID 143214756
[5-[5-(2-methylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-yl] hydrogen carbonate
CID 121281942
3-[3-(3,5-diphenyl-2-propan-2-ylpyrrol-1-yl)phenyl]propanoic acid
CID 24797913
6-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)pyridine-3-carboxylic acid
CID 59320721
4-(1,2-diphenyl-4,5,6,7-tetrahydroindol-5-yl)morpholine
CID 25100072
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 22522018
N-[(2-bromophenyl)methyl]-4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 22522043
ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole
CID 143214591

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane?
The IUPAC name of 4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane (CID 143552960) is 4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane.
What is the SMILES notation for 4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane?
The canonical SMILES for 4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane is C=C(O)CCc1cccc(-n2c(-c3ccccc3)cc3c2CCC(C(C)(C)C)C3)c1.CC.
What is the InChIKey of 4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane?
The InChIKey is VSOBSRKGMSFPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO.C2H6/c1-20(30)13-14-21-9-8-12-25(17-21)29-26-16-15-24(28(2,3)4)18-23(26)19-27(29)22-10-6-5-7-11-22;1-2/h5-12,17,19,24,30H,1,13-16,18H2,2-4H3;1-2H3.
What are the key properties of 4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane?
4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane has a molecular weight of 429.65 g/mol, XLogP of 8.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane is sourced from PubChem (CID 143552960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).