6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole

C21H21N — CID 139563239

IUPAC6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole
SMILESC=C(CCC(=C)c1ccccc1C)c1ccc2c(c1)N=CC2
InChIInChI=1S/C21H21N/c1-15(19-11-10-18-12-13-22-21(18)14-19)8-9-17(3)20-7-5-4-6-16(20)2/h4-7,10-11,13-14H,1,3,8-9,12H2,2H3
InChIKeyDOVDBIGJMIJFGZ-UHFFFAOYSA-N
MW287.41 g/mol
LogP5.76
Rot. Bonds5

About 6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole

6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole (PubChem CID 139563239) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is 6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole.

Molecular Properties

Compound Name6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole
PubChem CID139563239
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC Name6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole
SMILESC=C(CCC(=C)c1ccccc1C)c1ccc2c(c1)N=CC2
InChIInChI=1S/C21H21N/c1-15(19-11-10-18-12-13-22-21(18)14-19)8-9-17(3)20-7-5-4-6-16(20)2/h4-7,10-11,13-14H,1,3,8-9,12H2,2H3
InChIKeyDOVDBIGJMIJFGZ-UHFFFAOYSA-N
XLogP5.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole?
The IUPAC name of 6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole (CID 139563239) is 6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole.
What is the SMILES notation for 6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole?
The canonical SMILES for 6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole is C=C(CCC(=C)c1ccccc1C)c1ccc2c(c1)N=CC2.
What is the InChIKey of 6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole?
The InChIKey is DOVDBIGJMIJFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N/c1-15(19-11-10-18-12-13-22-21(18)14-19)8-9-17(3)20-7-5-4-6-16(20)2/h4-7,10-11,13-14H,1,3,8-9,12H2,2H3.
What are the key properties of 6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole?
6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole has a molecular weight of 287.41 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole is sourced from PubChem (CID 139563239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).