5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole

C28H31N — CID 155480882

IUPAC5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole
SMILESCC(CCC(C)c1ccc2c(ccn2C)c1)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C28H31N/c1-21(25-11-7-10-24(19-25)18-23-8-5-4-6-9-23)12-13-22(2)26-14-15-28-27(20-26)16-17-29(28)3/h4-11,14-17,19-22H,12-13,18H2,1-3H3
InChIKeyVLTGMBXUUVSKPX-UHFFFAOYSA-N
MW381.56 g/mol
LogP7.46
Rot. Bonds7

About 5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole

5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole (PubChem CID 155480882) has the molecular formula C28H31N and a molecular weight of 381.56 g/mol. Its IUPAC name is 5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole.

Molecular Properties

Compound Name5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole
PubChem CID155480882
Molecular FormulaC28H31N
Molecular Weight381.56 g/mol
Exact Mass381.25
IUPAC Name5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole
SMILESCC(CCC(C)c1ccc2c(ccn2C)c1)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C28H31N/c1-21(25-11-7-10-24(19-25)18-23-8-5-4-6-9-23)12-13-22(2)26-14-15-28-27(20-26)16-17-29(28)3/h4-11,14-17,19-22H,12-13,18H2,1-3H3
InChIKeyVLTGMBXUUVSKPX-UHFFFAOYSA-N
XLogP7.46
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole?
The IUPAC name of 5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole (CID 155480882) is 5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole.
What is the SMILES notation for 5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole?
The canonical SMILES for 5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole is CC(CCC(C)c1ccc2c(ccn2C)c1)c1cccc(Cc2ccccc2)c1.
What is the InChIKey of 5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole?
The InChIKey is VLTGMBXUUVSKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N/c1-21(25-11-7-10-24(19-25)18-23-8-5-4-6-9-23)12-13-22(2)26-14-15-28-27(20-26)16-17-29(28)3/h4-11,14-17,19-22H,12-13,18H2,1-3H3.
What are the key properties of 5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole?
5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole has a molecular weight of 381.56 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-benzylphenyl)hexan-2-yl]-1-methylindole is sourced from PubChem (CID 155480882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).