2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one

C19H18N2O2 — CID 88722594

IUPAC2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one
SMILESCOC(=C=O)CCCc1cn(-c2cccnc2)c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-23-17(14-22)8-4-6-15-13-21(16-7-5-11-20-12-16)19-10-3-2-9-18(15)19/h2-3,5,7,9-13H,4,6,8H2,1H3
InChIKeyBDFURRMAEYQCSF-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.71
Rot. Bonds6

About 2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one

2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one (PubChem CID 88722594) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one.

Molecular Properties

Compound Name2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one
PubChem CID88722594
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one
SMILESCOC(=C=O)CCCc1cn(-c2cccnc2)c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-23-17(14-22)8-4-6-15-13-21(16-7-5-11-20-12-16)19-10-3-2-9-18(15)19/h2-3,5,7,9-13H,4,6,8H2,1H3
InChIKeyBDFURRMAEYQCSF-UHFFFAOYSA-N
XLogP3.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one?
The IUPAC name of 2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one (CID 88722594) is 2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one.
What is the SMILES notation for 2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one?
The canonical SMILES for 2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one is COC(=C=O)CCCc1cn(-c2cccnc2)c2ccccc12.
What is the InChIKey of 2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one?
The InChIKey is BDFURRMAEYQCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-23-17(14-22)8-4-6-15-13-21(16-7-5-11-20-12-16)19-10-3-2-9-18(15)19/h2-3,5,7,9-13H,4,6,8H2,1H3.
What are the key properties of 2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one?
2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one has a molecular weight of 306.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(1-pyridin-3-ylindol-3-yl)pent-1-en-1-one is sourced from PubChem (CID 88722594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).