(3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide

C18H19IN2 — CID 139185606

IUPAC(3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide
SMILESC[C@@H](c1ccccc1)[N+]1=CN2c3ccccc3C[C@H]2C1.[I-]
InChIInChI=1S/C18H19N2.HI/c1-14(15-7-3-2-4-8-15)19-12-17-11-16-9-5-6-10-18(16)20(17)13-19;/h2-10,13-14,17H,11-12H2,1H3;1H/q+1;/p-1/t14-,17-;/m0./s1
InChIKeyNLSJFYOFYYHBAC-RVXRQPKJSA-M
MW390.27 g/mol
LogP0.24
Rot. Bonds2

About (3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide

(3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide (PubChem CID 139185606) has the molecular formula C18H19IN2 and a molecular weight of 390.27 g/mol. Its IUPAC name is (3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide.

Molecular Properties

Compound Name(3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide
PubChem CID139185606
Molecular FormulaC18H19IN2
Molecular Weight390.27 g/mol
Exact Mass390.06
IUPAC Name(3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide
SMILESC[C@@H](c1ccccc1)[N+]1=CN2c3ccccc3C[C@H]2C1.[I-]
InChIInChI=1S/C18H19N2.HI/c1-14(15-7-3-2-4-8-15)19-12-17-11-16-9-5-6-10-18(16)20(17)13-19;/h2-10,13-14,17H,11-12H2,1H3;1H/q+1;/p-1/t14-,17-;/m0./s1
InChIKeyNLSJFYOFYYHBAC-RVXRQPKJSA-M
XLogP0.24
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole
CID 10219857
2-(4,5-dihydro-1H-imidazol-2-yl)-1-prop-2-enyl-2,3-dihydroindole
CID 13473021
2-(4,5-Dihydro-1H-imidazol-2-yl)-1-ethyl-2,3-dihydro-1H-indole
CID 13869744
1-(2-(2,3-Dihydro-1H-indol-1-yl)ethyl)indoline
CID 379086
2-(4,5-Dihydro-1H-imidazol-2-yl)-1-propyl-2,3-dihydro-1H-indole
CID 13473017
9-butyl-2-phenyl-2,9-dihydro-3H-imidazo[1,2-a]benzimidazole
CID 23723094
2-(2,3-dihydroindol-1-yl)-N,N-dimethylethanamine
CID 744368
N-(3-Ethyl-phenyl)-2,3-dihydro-indole-1-carboxamidine
CID 11777643
1-benzyl-2-(4,5-dihydro-1H-imidazol-2-yl)-2,3-dihydroindole
CID 13389366
1-butyl-2-(4,5-dihydro-1H-imidazol-2-yl)-2,3-dihydroindole
CID 13473015
2,3-Dihydro-2-(4,5-dihydroimidazol-2-yl)-1-phenylindole
CID 13715489
9-benzyl-2,9-dihydro-3H-imidazo[1,2-a]benzimidazole
CID 828006

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide?
The IUPAC name of (3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide (CID 139185606) is (3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide.
What is the SMILES notation for (3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide?
The canonical SMILES for (3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide is C[C@@H](c1ccccc1)[N+]1=CN2c3ccccc3C[C@H]2C1.[I-].
What is the InChIKey of (3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide?
The InChIKey is NLSJFYOFYYHBAC-RVXRQPKJSA-M. The full InChI is InChI=1S/C18H19N2.HI/c1-14(15-7-3-2-4-8-15)19-12-17-11-16-9-5-6-10-18(16)20(17)13-19;/h2-10,13-14,17H,11-12H2,1H3;1H/q+1;/p-1/t14-,17-;/m0./s1.
What are the key properties of (3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide?
(3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide has a molecular weight of 390.27 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-[(1S)-1-phenylethyl]-3a,4-dihydro-3H-imidazo[1,5-a]indol-2-ium iodide is sourced from PubChem (CID 139185606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).