1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide

C22H27IN2 — CID 173386636

IUPAC1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide
SMILESCC1Cc2ccccc2N1/C=C/C1N(C)c2ccccc2C1(C)C.I
InChIInChI=1S/C22H26N2.HI/c1-16-15-17-9-5-7-11-19(17)24(16)14-13-21-22(2,3)18-10-6-8-12-20(18)23(21)4;/h5-14,16,21H,15H2,1-4H3;1H/b14-13+;
InChIKeyBURQXZZSRVDBBG-IERUDJENSA-N
MW446.38 g/mol
LogP5.37
Rot. Bonds2

About 1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide

1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide (PubChem CID 173386636) has the molecular formula C22H27IN2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide
PubChem CID173386636
Molecular FormulaC22H27IN2
Molecular Weight446.38 g/mol
Exact Mass446.12
IUPAC Name1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide
SMILESCC1Cc2ccccc2N1/C=C/C1N(C)c2ccccc2C1(C)C.I
InChIInChI=1S/C22H26N2.HI/c1-16-15-17-9-5-7-11-19(17)24(16)14-13-21-22(2,3)18-10-6-8-12-20(18)23(21)4;/h5-14,16,21H,15H2,1-4H3;1H/b14-13+;
InChIKeyBURQXZZSRVDBBG-IERUDJENSA-N
XLogP5.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide (CID 173386636) is 1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide is CC1Cc2ccccc2N1/C=C/C1N(C)c2ccccc2C1(C)C.I.
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide?
The InChIKey is BURQXZZSRVDBBG-IERUDJENSA-N. The full InChI is InChI=1S/C22H26N2.HI/c1-16-15-17-9-5-7-11-19(17)24(16)14-13-21-22(2,3)18-10-6-8-12-20(18)23(21)4;/h5-14,16,21H,15H2,1-4H3;1H/b14-13+;.
What are the key properties of 1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide?
1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide is sourced from PubChem (CID 173386636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).