1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione

C24H25N3O3S — CID 55628948

IUPAC1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)s1
InChIInChI=1S/C24H25N3O3S/c1-16-4-8-22(31-16)21(29)7-5-18(28)6-9-23(30)27-13-10-17(11-14-27)20-15-26-24-19(20)3-2-12-25-24/h2-4,8,10,12,15H,5-7,9,11,13-14H2,1H3,(H,25,26)
InChIKeySGHHACARPGEGSG-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.56
Rot. Bonds8

About 1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione

1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione (PubChem CID 55628948) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione
PubChem CID55628948
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)s1
InChIInChI=1S/C24H25N3O3S/c1-16-4-8-22(31-16)21(29)7-5-18(28)6-9-23(30)27-13-10-17(11-14-27)20-15-26-24-19(20)3-2-12-25-24/h2-4,8,10,12,15H,5-7,9,11,13-14H2,1H3,(H,25,26)
InChIKeySGHHACARPGEGSG-UHFFFAOYSA-N
XLogP4.56
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione?
The IUPAC name of 1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione (CID 55628948) is 1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione is Cc1ccc(C(=O)CCC(=O)CCC(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione?
The InChIKey is SGHHACARPGEGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-16-4-8-22(31-16)21(29)7-5-18(28)6-9-23(30)27-13-10-17(11-14-27)20-15-26-24-19(20)3-2-12-25-24/h2-4,8,10,12,15H,5-7,9,11,13-14H2,1H3,(H,25,26).
What are the key properties of 1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione?
1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione has a molecular weight of 435.55 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-7-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]heptane-1,4,7-trione is sourced from PubChem (CID 55628948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).