1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole

C26H27NO — CID 22032965

IUPAC1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole
SMILESCOc1cccc(-c2ccc3c(ccn3Cc3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C26H27NO/c1-26(2,3)23-11-8-19(9-12-23)18-27-15-14-22-16-21(10-13-25(22)27)20-6-5-7-24(17-20)28-4/h5-17H,18H2,1-4H3
InChIKeyDAVWHDWKRNERTK-UHFFFAOYSA-N
MW369.51 g/mol
LogP6.66
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole

1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole (PubChem CID 22032965) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole
PubChem CID22032965
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole
SMILESCOc1cccc(-c2ccc3c(ccn3Cc3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C26H27NO/c1-26(2,3)23-11-8-19(9-12-23)18-27-15-14-22-16-21(10-13-25(22)27)20-6-5-7-24(17-20)28-4/h5-17H,18H2,1-4H3
InChIKeyDAVWHDWKRNERTK-UHFFFAOYSA-N
XLogP6.66
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole (CID 22032965) is 1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole is COc1cccc(-c2ccc3c(ccn3Cc3ccc(C(C)(C)C)cc3)c2)c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole?
The InChIKey is DAVWHDWKRNERTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO/c1-26(2,3)23-11-8-19(9-12-23)18-27-15-14-22-16-21(10-13-25(22)27)20-6-5-7-24(17-20)28-4/h5-17H,18H2,1-4H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole?
1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole has a molecular weight of 369.51 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-5-(3-methoxyphenyl)indole is sourced from PubChem (CID 22032965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).