2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C29H30N6O — CID 175141429

IUPAC2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1c(C(N)=O)ccc(-c2c[nH]c3ncc(-c4cccc5c4cnn5C4CCN(C)CC4)cc23)c1C
InChIInChI=1S/C29H30N6O/c1-17-18(2)22(28(30)36)8-7-21(17)25-15-32-29-24(25)13-19(14-31-29)23-5-4-6-27-26(23)16-33-35(27)20-9-11-34(3)12-10-20/h4-8,13-16,20H,9-12H2,1-3H3,(H2,30,36)(H,31,32)
InChIKeyVXLRIJVESXPZSO-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.23
Rot. Bonds4

About 2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 175141429) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID175141429
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1c(C(N)=O)ccc(-c2c[nH]c3ncc(-c4cccc5c4cnn5C4CCN(C)CC4)cc23)c1C
InChIInChI=1S/C29H30N6O/c1-17-18(2)22(28(30)36)8-7-21(17)25-15-32-29-24(25)13-19(14-31-29)23-5-4-6-27-26(23)16-33-35(27)20-9-11-34(3)12-10-20/h4-8,13-16,20H,9-12H2,1-3H3,(H2,30,36)(H,31,32)
InChIKeyVXLRIJVESXPZSO-UHFFFAOYSA-N
XLogP5.23
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of 2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 175141429) is 2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for 2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for 2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is Cc1c(C(N)=O)ccc(-c2c[nH]c3ncc(-c4cccc5c4cnn5C4CCN(C)CC4)cc23)c1C.
What is the InChIKey of 2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is VXLRIJVESXPZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O/c1-17-18(2)22(28(30)36)8-7-21(17)25-15-32-29-24(25)13-19(14-31-29)23-5-4-6-27-26(23)16-33-35(27)20-9-11-34(3)12-10-20/h4-8,13-16,20H,9-12H2,1-3H3,(H2,30,36)(H,31,32).
What are the key properties of 2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 478.60 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 175141429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).