3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal

C15H12IN3O — CID 135057963

IUPAC3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal
SMILESO=CCCc1cc2cc(I)ccc2n1-c1ncccn1
InChIInChI=1S/C15H12IN3O/c16-12-4-5-14-11(9-12)10-13(3-1-8-20)19(14)15-17-6-2-7-18-15/h2,4-10H,1,3H2
InChIKeyHBGWJJWCXIDBTJ-UHFFFAOYSA-N
MW377.19 g/mol
LogP3.16
Rot. Bonds4

About 3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal

3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal (PubChem CID 135057963) has the molecular formula C15H12IN3O and a molecular weight of 377.19 g/mol. Its IUPAC name is 3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal.

Molecular Properties

Compound Name3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal
PubChem CID135057963
Molecular FormulaC15H12IN3O
Molecular Weight377.19 g/mol
Exact Mass377.00
IUPAC Name3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal
SMILESO=CCCc1cc2cc(I)ccc2n1-c1ncccn1
InChIInChI=1S/C15H12IN3O/c16-12-4-5-14-11(9-12)10-13(3-1-8-20)19(14)15-17-6-2-7-18-15/h2,4-10H,1,3H2
InChIKeyHBGWJJWCXIDBTJ-UHFFFAOYSA-N
XLogP3.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-prop-2-enyl-1-pyrimidin-2-ylindole
CID 122209133
5-methoxy-2-prop-2-enyl-1-pyrimidin-2-ylindole
CID 122209129
2-benzyl-5-methyl-1-pyrimidin-2-ylindole
CID 155679285
1-(2-chlorophenyl)-2-(1-pyrimidin-2-ylindol-2-yl)ethanone
CID 177414964
2-ethenyl-5-methyl-1-pyrimidin-2-ylindole
CID 155679286
2-methyl-1-pyrimidin-2-ylindole-5-carbonitrile
CID 170694386
phenyl 2-(6-iodo-2-methoxy-1-oxo-3H-imidazo[1,5-a]indol-3-yl)acetate
CID 162355858
(5-bromo-1-pyrimidin-2-ylindol-2-yl)-phenylmethanone
CID 71560087
3-(3-propyl-1-pyridin-2-ylpyrazol-5-yl)propanal
CID 87496288
3-[6-(methoxymethyl)-5-oxobenzo[h][1,6]naphthyridin-9-yl]propanal
CID 58424889
5-pyridin-2-ylpentanal
CID 13416615
3-(4-iodophenoxy)propanal
CID 54362023

Frequently Asked Questions

What is the IUPAC name of 3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal?
The IUPAC name of 3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal (CID 135057963) is 3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal.
What is the SMILES notation for 3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal?
The canonical SMILES for 3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal is O=CCCc1cc2cc(I)ccc2n1-c1ncccn1.
What is the InChIKey of 3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal?
The InChIKey is HBGWJJWCXIDBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O/c16-12-4-5-14-11(9-12)10-13(3-1-8-20)19(14)15-17-6-2-7-18-15/h2,4-10H,1,3H2.
What are the key properties of 3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal?
3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal has a molecular weight of 377.19 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodo-1-pyrimidin-2-ylindol-2-yl)propanal is sourced from PubChem (CID 135057963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).