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

C30H32N6O — CID 175142509

IUPAC2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1c(C(N)=O)ccc(-c2c[nH]c3ncc(-c4ccc5c(cnn5CC5CCN(C)CC5)c4)cc23)c1C
InChIInChI=1S/C30H32N6O/c1-18-19(2)25(29(31)37)6-5-24(18)27-16-33-30-26(27)13-22(14-32-30)21-4-7-28-23(12-21)15-34-36(28)17-20-8-10-35(3)11-9-20/h4-7,12-16,20H,8-11,17H2,1-3H3,(H2,31,37)(H,32,33)
InChIKeyALAPYAKWTGNFPA-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.30
Rot. Bonds5

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

2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 175142509) has the molecular formula C30H32N6O and a molecular weight of 492.63 g/mol. Its IUPAC name is 2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID175142509
Molecular FormulaC30H32N6O
Molecular Weight492.63 g/mol
Exact Mass492.26
IUPAC Name2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1c(C(N)=O)ccc(-c2c[nH]c3ncc(-c4ccc5c(cnn5CC5CCN(C)CC5)c4)cc23)c1C
InChIInChI=1S/C30H32N6O/c1-18-19(2)25(29(31)37)6-5-24(18)27-16-33-30-26(27)13-22(14-32-30)21-4-7-28-23(12-21)15-34-36(28)17-20-8-10-35(3)11-9-20/h4-7,12-16,20H,8-11,17H2,1-3H3,(H2,31,37)(H,32,33)
InChIKeyALAPYAKWTGNFPA-UHFFFAOYSA-N
XLogP5.30
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethyl-4-[5-[1-(1-methylpiperidin-4-yl)indazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175141429
2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175087892
N,N-dimethyl-4-[5-[2-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 156778038
2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175083791
5-(6-fluoro-1H-indol-3-yl)-1-(piperidin-4-ylmethyl)indazole
CID 118382679
5-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxybenzamide
CID 44554851
(2-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]methanone
CID 118674449
2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274857
2,3-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175083150
2-cyclopentyl-N-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
CID 146274356
5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 91110177
N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 156778026

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of 2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 175142509) is 2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-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)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for 2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is Cc1c(C(N)=O)ccc(-c2c[nH]c3ncc(-c4ccc5c(cnn5CC5CCN(C)CC5)c4)cc23)c1C.
What is the InChIKey of 2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is ALAPYAKWTGNFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O/c1-18-19(2)25(29(31)37)6-5-24(18)27-16-33-30-26(27)13-22(14-32-30)21-4-7-28-23(12-21)15-34-36(28)17-20-8-10-35(3)11-9-20/h4-7,12-16,20H,8-11,17H2,1-3H3,(H2,31,37)(H,32,33).
What are the key properties of 2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
2,3-dimethyl-4-[5-[1-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 492.63 g/mol, XLogP of 5.30, 5 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)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 175142509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).