1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole

C22H23NO — CID 71605285

IUPAC1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole
SMILESCOc1ccc(-c2cc3c(n2Cc2ccccc2)CCCC3)cc1
InChIInChI=1S/C22H23NO/c1-24-20-13-11-18(12-14-20)22-15-19-9-5-6-10-21(19)23(22)16-17-7-3-2-4-8-17/h2-4,7-8,11-15H,5-6,9-10,16H2,1H3
InChIKeyBWPDZQXJMXNZDX-UHFFFAOYSA-N
MW317.43 g/mol
LogP5.09
Rot. Bonds4

About 1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole

1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole (PubChem CID 71605285) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole.

Molecular Properties

Compound Name1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole
PubChem CID71605285
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole
SMILESCOc1ccc(-c2cc3c(n2Cc2ccccc2)CCCC3)cc1
InChIInChI=1S/C22H23NO/c1-24-20-13-11-18(12-14-20)22-15-19-9-5-6-10-21(19)23(22)16-17-7-3-2-4-8-17/h2-4,7-8,11-15H,5-6,9-10,16H2,1H3
InChIKeyBWPDZQXJMXNZDX-UHFFFAOYSA-N
XLogP5.09
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole?
The IUPAC name of 1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole (CID 71605285) is 1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole.
What is the SMILES notation for 1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole?
The canonical SMILES for 1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole is COc1ccc(-c2cc3c(n2Cc2ccccc2)CCCC3)cc1.
What is the InChIKey of 1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole?
The InChIKey is BWPDZQXJMXNZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO/c1-24-20-13-11-18(12-14-20)22-15-19-9-5-6-10-21(19)23(22)16-17-7-3-2-4-8-17/h2-4,7-8,11-15H,5-6,9-10,16H2,1H3.
What are the key properties of 1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole?
1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole has a molecular weight of 317.43 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindole is sourced from PubChem (CID 71605285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).