5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole

C29H27NO — CID 164611681

IUPAC5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole
SMILESCC(C)(C)c1ccc(-c2ccc3c(ccn3Cc3ccc(-c4ccoc4)cc3)c2)cc1
InChIInChI=1S/C29H27NO/c1-29(2,3)27-11-8-22(9-12-27)24-10-13-28-25(18-24)14-16-30(28)19-21-4-6-23(7-5-21)26-15-17-31-20-26/h4-18,20H,19H2,1-3H3
InChIKeyIVUQHZDKPIDMQL-UHFFFAOYSA-N
MW405.54 g/mol
LogP7.91
Rot. Bonds4

About 5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole

5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole (PubChem CID 164611681) has the molecular formula C29H27NO and a molecular weight of 405.54 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole
PubChem CID164611681
Molecular FormulaC29H27NO
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Name5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole
SMILESCC(C)(C)c1ccc(-c2ccc3c(ccn3Cc3ccc(-c4ccoc4)cc3)c2)cc1
InChIInChI=1S/C29H27NO/c1-29(2,3)27-11-8-22(9-12-27)24-10-13-28-25(18-24)14-16-30(28)19-21-4-6-23(7-5-21)26-15-17-31-20-26/h4-18,20H,19H2,1-3H3
InChIKeyIVUQHZDKPIDMQL-UHFFFAOYSA-N
XLogP7.91
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole?
The IUPAC name of 5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole (CID 164611681) is 5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole is CC(C)(C)c1ccc(-c2ccc3c(ccn3Cc3ccc(-c4ccoc4)cc3)c2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole?
The InChIKey is IVUQHZDKPIDMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO/c1-29(2,3)27-11-8-22(9-12-27)24-10-13-28-25(18-24)14-16-30(28)19-21-4-6-23(7-5-21)26-15-17-31-20-26/h4-18,20H,19H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole?
5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole has a molecular weight of 405.54 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole is sourced from PubChem (CID 164611681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).