1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one

C26H33N3O3S — CID 58305242

IUPAC1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one
SMILESCN(C)CC(=O)Cc1cnc2[nH]c(C(CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)cc2c1
InChIInChI=1S/C26H33N3O3S/c1-29(2)17-22(30)13-19-12-21-15-25(28-26(21)27-16-19)24(14-18-6-4-5-7-18)20-8-10-23(11-9-20)33(3,31)32/h8-12,15-16,18,24H,4-7,13-14,17H2,1-3H3,(H,27,28)
InChIKeyCCMZUGXCANRKMG-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.35
Rot. Bonds9

About 1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one

1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one (PubChem CID 58305242) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one.

Molecular Properties

Compound Name1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one
PubChem CID58305242
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one
SMILESCN(C)CC(=O)Cc1cnc2[nH]c(C(CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)cc2c1
InChIInChI=1S/C26H33N3O3S/c1-29(2)17-22(30)13-19-12-21-15-25(28-26(21)27-16-19)24(14-18-6-4-5-7-18)20-8-10-23(11-9-20)33(3,31)32/h8-12,15-16,18,24H,4-7,13-14,17H2,1-3H3,(H,27,28)
InChIKeyCCMZUGXCANRKMG-UHFFFAOYSA-N
XLogP4.35
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one?
The IUPAC name of 1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one (CID 58305242) is 1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one.
What is the SMILES notation for 1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one?
The canonical SMILES for 1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one is CN(C)CC(=O)Cc1cnc2[nH]c(C(CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)cc2c1.
What is the InChIKey of 1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one?
The InChIKey is CCMZUGXCANRKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-29(2)17-22(30)13-19-12-21-15-25(28-26(21)27-16-19)24(14-18-6-4-5-7-18)20-8-10-23(11-9-20)33(3,31)32/h8-12,15-16,18,24H,4-7,13-14,17H2,1-3H3,(H,27,28).
What are the key properties of 1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one?
1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one has a molecular weight of 467.64 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one is sourced from PubChem (CID 58305242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).