1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C25H29N3O4S — CID 149475583

IUPAC1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc(C4CCCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C25H29N3O4S/c1-15-10-21-25(26-15)22(12-19(27-21)13-23(29)16-5-6-16)28-20-8-7-17(11-24(20)33(2,30)31)18-4-3-9-32-14-18/h7-8,11-12,16,18H,3-6,9-10,13-14H2,1-2H3,(H,27,28)
InChIKeyZCFLFWMPNLFCOI-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.29
Rot. Bonds7

About 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 149475583) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID149475583
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc(C4CCCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C25H29N3O4S/c1-15-10-21-25(26-15)22(12-19(27-21)13-23(29)16-5-6-16)28-20-8-7-17(11-24(20)33(2,30)31)18-4-3-9-32-14-18/h7-8,11-12,16,18H,3-6,9-10,13-14H2,1-2H3,(H,27,28)
InChIKeyZCFLFWMPNLFCOI-UHFFFAOYSA-N
XLogP4.29
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 149475583) is 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CC1=Nc2c(Nc3ccc(C4CCCOC4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.
What is the InChIKey of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is ZCFLFWMPNLFCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-15-10-21-25(26-15)22(12-19(27-21)13-23(29)16-5-6-16)28-20-8-7-17(11-24(20)33(2,30)31)18-4-3-9-32-14-18/h7-8,11-12,16,18H,3-6,9-10,13-14H2,1-2H3,(H,27,28).
What are the key properties of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 467.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 149475583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).