1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole

C29H31N — CID 144628219

IUPAC1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole
SMILESC/C=C\C(=C/CC)c1ccc2c(C)c(-c3ccccc3C)n(C3C=CC=CC3)c2c1
InChIInChI=1S/C29H31N/c1-5-12-23(13-6-2)24-18-19-27-22(4)29(26-17-11-10-14-21(26)3)30(28(27)20-24)25-15-8-7-9-16-25/h5,7-15,17-20,25H,6,16H2,1-4H3/b12-5-,23-13+
InChIKeyCYRJMLDOPDBTPG-YMSYEBBISA-N
MW393.57 g/mol
LogP8.35
Rot. Bonds5

About 1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole

1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole (PubChem CID 144628219) has the molecular formula C29H31N and a molecular weight of 393.57 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole
PubChem CID144628219
Molecular FormulaC29H31N
Molecular Weight393.57 g/mol
Exact Mass393.25
IUPAC Name1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole
SMILESC/C=C\C(=C/CC)c1ccc2c(C)c(-c3ccccc3C)n(C3C=CC=CC3)c2c1
InChIInChI=1S/C29H31N/c1-5-12-23(13-6-2)24-18-19-27-22(4)29(26-17-11-10-14-21(26)3)30(28(27)20-24)25-15-8-7-9-16-25/h5,7-15,17-20,25H,6,16H2,1-4H3/b12-5-,23-13+
InChIKeyCYRJMLDOPDBTPG-YMSYEBBISA-N
XLogP8.35
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole (CID 144628219) is 1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole is C/C=C\C(=C/CC)c1ccc2c(C)c(-c3ccccc3C)n(C3C=CC=CC3)c2c1.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole?
The InChIKey is CYRJMLDOPDBTPG-YMSYEBBISA-N. The full InChI is InChI=1S/C29H31N/c1-5-12-23(13-6-2)24-18-19-27-22(4)29(26-17-11-10-14-21(26)3)30(28(27)20-24)25-15-8-7-9-16-25/h5,7-15,17-20,25H,6,16H2,1-4H3/b12-5-,23-13+.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole?
1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole has a molecular weight of 393.57 g/mol, XLogP of 8.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-methyl-2-(2-methylphenyl)indole is sourced from PubChem (CID 144628219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).