(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C25H23FN4O — CID 55730428

IUPAC(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c(C)n1-c1cccnc1
InChIInChI=1S/C25H23FN4O/c1-16-12-22(17(2)30(16)20-4-3-9-27-14-20)25(31)29-10-7-18(8-11-29)23-15-28-24-13-19(26)5-6-21(23)24/h3-7,9,12-15,28H,8,10-11H2,1-2H3
InChIKeyXUHPQOBQWKLYIS-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.04
Rot. Bonds3

About (2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 55730428) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is (2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID55730428
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC Name(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c(C)n1-c1cccnc1
InChIInChI=1S/C25H23FN4O/c1-16-12-22(17(2)30(16)20-4-3-9-27-14-20)25(31)29-10-7-18(8-11-29)23-15-28-24-13-19(26)5-6-21(23)24/h3-7,9,12-15,28H,8,10-11H2,1-2H3
InChIKeyXUHPQOBQWKLYIS-UHFFFAOYSA-N
XLogP5.04
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 55730428) is (2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is Cc1cc(C(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c(C)n1-c1cccnc1.
What is the InChIKey of (2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is XUHPQOBQWKLYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O/c1-16-12-22(17(2)30(16)20-4-3-9-27-14-20)25(31)29-10-7-18(8-11-29)23-15-28-24-13-19(26)5-6-21(23)24/h3-7,9,12-15,28H,8,10-11H2,1-2H3.
What are the key properties of (2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 414.48 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 55730428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).