4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide

C29H31N7O — CID 177355141

IUPAC4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCN(Cc3cc4c(-c5ccc6[nH]ncc6c5)ccnc4n3C)CC2)cc1
InChIInChI=1S/C29H31N7O/c1-33(2)29(37)20-4-7-23(8-5-20)36-14-12-35(13-15-36)19-24-17-26-25(10-11-30-28(26)34(24)3)21-6-9-27-22(16-21)18-31-32-27/h4-11,16-18H,12-15,19H2,1-3H3,(H,31,32)
InChIKeyVPXBBZOGLQQMEB-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.14
Rot. Bonds5

About 4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide

4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide (PubChem CID 177355141) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide
PubChem CID177355141
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCN(Cc3cc4c(-c5ccc6[nH]ncc6c5)ccnc4n3C)CC2)cc1
InChIInChI=1S/C29H31N7O/c1-33(2)29(37)20-4-7-23(8-5-20)36-14-12-35(13-15-36)19-24-17-26-25(10-11-30-28(26)34(24)3)21-6-9-27-22(16-21)18-31-32-27/h4-11,16-18H,12-15,19H2,1-3H3,(H,31,32)
InChIKeyVPXBBZOGLQQMEB-UHFFFAOYSA-N
XLogP4.14
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide (CID 177355141) is 4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CCN(Cc3cc4c(-c5ccc6[nH]ncc6c5)ccnc4n3C)CC2)cc1.
What is the InChIKey of 4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is VPXBBZOGLQQMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-33(2)29(37)20-4-7-23(8-5-20)36-14-12-35(13-15-36)19-24-17-26-25(10-11-30-28(26)34(24)3)21-6-9-27-22(16-21)18-31-32-27/h4-11,16-18H,12-15,19H2,1-3H3,(H,31,32).
What are the key properties of 4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide?
4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 493.62 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperazin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177355141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).