1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide

C23H27IN2 — CID 78074147

IUPAC1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
SMILESC[N+]1=C(C=Cc2ccc(N3CCCC3)cc2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C23H27N2.HI/c1-23(2)20-8-4-5-9-21(20)24(3)22(23)15-12-18-10-13-19(14-11-18)25-16-6-7-17-25;/h4-5,8-15H,6-7,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyBYUCENOZTGVBAU-UHFFFAOYSA-M
MW458.39 g/mol
LogP2.01
Rot. Bonds3

About 1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide

1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide (PubChem CID 78074147) has the molecular formula C23H27IN2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
PubChem CID78074147
Molecular FormulaC23H27IN2
Molecular Weight458.39 g/mol
Exact Mass458.12
IUPAC Name1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
SMILESC[N+]1=C(C=Cc2ccc(N3CCCC3)cc2)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C23H27N2.HI/c1-23(2)20-8-4-5-9-21(20)24(3)22(23)15-12-18-10-13-19(14-11-18)25-16-6-7-17-25;/h4-5,8-15H,6-7,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyBYUCENOZTGVBAU-UHFFFAOYSA-M
XLogP2.01
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide
CID 178076769
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262
3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium iodide
CID 73164059
methyl 4-[3,3-dimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 74060203
[1,3,3-trimethyl-2-[2-[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]ethenyl]indol-1-ium-5-yl] formate
CID 123139110
CID 173220757
CID 173220757
cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one);1,3,3-trimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 161265929
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 71447202
1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 91995316
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide?
The IUPAC name of 1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide (CID 78074147) is 1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide.
What is the SMILES notation for 1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide?
The canonical SMILES for 1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide is C[N+]1=C(C=Cc2ccc(N3CCCC3)cc2)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide?
The InChIKey is BYUCENOZTGVBAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N2.HI/c1-23(2)20-8-4-5-9-21(20)24(3)22(23)15-12-18-10-13-19(14-11-18)25-16-6-7-17-25;/h4-5,8-15H,6-7,16-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide?
1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide has a molecular weight of 458.39 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide is sourced from PubChem (CID 78074147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).