2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide

C23H23N5O4S — CID 68745500

IUPAC2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide
SMILESCOc1ccc(CS(C)(=O)=O)cc1Nc1cc2c(Nc3ccccc3C(N)=O)cncc2[nH]1
InChIInChI=1S/C23H23N5O4S/c1-32-21-8-7-14(13-33(2,30)31)9-18(21)27-22-10-16-19(11-25-12-20(16)28-22)26-17-6-4-3-5-15(17)23(24)29/h3-12,26-28H,13H2,1-2H3,(H2,24,29)
InChIKeyXUFFULBQODVXOK-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.70
Rot. Bonds8

About 2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide

2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide (PubChem CID 68745500) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide
PubChem CID68745500
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide
SMILESCOc1ccc(CS(C)(=O)=O)cc1Nc1cc2c(Nc3ccccc3C(N)=O)cncc2[nH]1
InChIInChI=1S/C23H23N5O4S/c1-32-21-8-7-14(13-33(2,30)31)9-18(21)27-22-10-16-19(11-25-12-20(16)28-22)26-17-6-4-3-5-15(17)23(24)29/h3-12,26-28H,13H2,1-2H3,(H2,24,29)
InChIKeyXUFFULBQODVXOK-UHFFFAOYSA-N
XLogP3.70
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide?
The IUPAC name of 2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide (CID 68745500) is 2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide is COc1ccc(CS(C)(=O)=O)cc1Nc1cc2c(Nc3ccccc3C(N)=O)cncc2[nH]1.
What is the InChIKey of 2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide?
The InChIKey is XUFFULBQODVXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-32-21-8-7-14(13-33(2,30)31)9-18(21)27-22-10-16-19(11-25-12-20(16)28-22)26-17-6-4-3-5-15(17)23(24)29/h3-12,26-28H,13H2,1-2H3,(H2,24,29).
What are the key properties of 2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide?
2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide has a molecular weight of 465.54 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide is sourced from PubChem (CID 68745500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).