1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide

C15H17IN4 — CID 172687574

IUPAC1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide
SMILESCC(N)C[n+]1ccc(-n2ccc3ccccc32)nc1.[I-]
InChIInChI=1S/C15H17N4.HI/c1-12(16)10-18-8-7-15(17-11-18)19-9-6-13-4-2-3-5-14(13)19;/h2-9,11-12H,10,16H2,1H3;1H/q+1;/p-1
InChIKeyBFWSKAPBHZRLOP-UHFFFAOYSA-M
MW380.23 g/mol
LogP-1.34
Rot. Bonds3

About 1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide

1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide (PubChem CID 172687574) has the molecular formula C15H17IN4 and a molecular weight of 380.23 g/mol. Its IUPAC name is 1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide.

Molecular Properties

Compound Name1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide
PubChem CID172687574
Molecular FormulaC15H17IN4
Molecular Weight380.23 g/mol
Exact Mass380.05
IUPAC Name1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide
SMILESCC(N)C[n+]1ccc(-n2ccc3ccccc32)nc1.[I-]
InChIInChI=1S/C15H17N4.HI/c1-12(16)10-18-8-7-15(17-11-18)19-9-6-13-4-2-3-5-14(13)19;/h2-9,11-12H,10,16H2,1H3;1H/q+1;/p-1
InChIKeyBFWSKAPBHZRLOP-UHFFFAOYSA-M
XLogP-1.34
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-indol-1-ylpropan-2-amine
CID 20806570
1-[(2S)-butan-2-yl]indole
CID 124507288
3-indol-1-ylisoquinolin-6-amine
CID 164820532
1-pyrazin-2-ylindole
CID 58898193
4-indol-1-yl-N,5-dimethyl-1,3,5-triazin-5-ium-2-amine
CID 23371648
4,7-di(indol-1-yl)-1,10-phenanthroline
CID 102455108
7-(2-fluoroethoxy)-3-indol-1-ylisoquinoline
CID 164820560
2-(3-fluorophenoxy)-N-(6-indol-1-ylpyrimidin-4-yl)propanamide
CID 71805463
6-indol-1-ylpyridine-2-carbonitrile
CID 11009464
2-indol-1-yl-5-methyl-1,3-thiazole
CID 86087512
1-(1H-1,2,4-triazol-5-yl)indole
CID 167408371
2-[(2S)-2-aminopropyl]isoquinolin-1-one
CID 103934884

Frequently Asked Questions

What is the IUPAC name of 1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide?
The IUPAC name of 1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide (CID 172687574) is 1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide.
What is the SMILES notation for 1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide?
The canonical SMILES for 1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide is CC(N)C[n+]1ccc(-n2ccc3ccccc32)nc1.[I-].
What is the InChIKey of 1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide?
The InChIKey is BFWSKAPBHZRLOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N4.HI/c1-12(16)10-18-8-7-15(17-11-18)19-9-6-13-4-2-3-5-14(13)19;/h2-9,11-12H,10,16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide?
1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide has a molecular weight of 380.23 g/mol, XLogP of -1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-indol-1-ylpyrimidin-1-ium-1-yl)propan-2-amine iodide is sourced from PubChem (CID 172687574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).