1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde

C21H24FN5O — CID 54223788

IUPAC1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde
SMILESCC(C)Nc1cccnc1N1CCN(c2cc3cc(F)ccc3[nH]2)C(C=O)C1
InChIInChI=1S/C21H24FN5O/c1-14(2)24-19-4-3-7-23-21(19)26-8-9-27(17(12-26)13-28)20-11-15-10-16(22)5-6-18(15)25-20/h3-7,10-11,13-14,17,24-25H,8-9,12H2,1-2H3
InChIKeyQELHJZRQMWGGNL-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.42
Rot. Bonds5

About 1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde

1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde (PubChem CID 54223788) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde
PubChem CID54223788
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde
SMILESCC(C)Nc1cccnc1N1CCN(c2cc3cc(F)ccc3[nH]2)C(C=O)C1
InChIInChI=1S/C21H24FN5O/c1-14(2)24-19-4-3-7-23-21(19)26-8-9-27(17(12-26)13-28)20-11-15-10-16(22)5-6-18(15)25-20/h3-7,10-11,13-14,17,24-25H,8-9,12H2,1-2H3
InChIKeyQELHJZRQMWGGNL-UHFFFAOYSA-N
XLogP3.42
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde (CID 54223788) is 1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde is CC(C)Nc1cccnc1N1CCN(c2cc3cc(F)ccc3[nH]2)C(C=O)C1.
What is the InChIKey of 1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde?
The InChIKey is QELHJZRQMWGGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-14(2)24-19-4-3-7-23-21(19)26-8-9-27(17(12-26)13-28)20-11-15-10-16(22)5-6-18(15)25-20/h3-7,10-11,13-14,17,24-25H,8-9,12H2,1-2H3.
What are the key properties of 1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde?
1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde has a molecular weight of 381.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1H-indol-2-yl)-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 54223788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).