methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C22H21N5O2 — CID 170352350

IUPACmethyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3cc(C#CC(C)(C)C)c4[nH]nc(N)c4c3)ccnc2[nH]1
InChIInChI=1S/C22H21N5O2/c1-22(2,3)7-5-12-9-13(10-16-18(12)26-27-19(16)23)14-6-8-24-20-15(14)11-17(25-20)21(28)29-4/h6,8-11H,1-4H3,(H,24,25)(H3,23,26,27)
InChIKeyCTFNUKOHNGGINA-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.87
Rot. Bonds2

About methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 170352350) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID170352350
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Namemethyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3cc(C#CC(C)(C)C)c4[nH]nc(N)c4c3)ccnc2[nH]1
InChIInChI=1S/C22H21N5O2/c1-22(2,3)7-5-12-9-13(10-16-18(12)26-27-19(16)23)14-6-8-24-20-15(14)11-17(25-20)21(28)29-4/h6,8-11H,1-4H3,(H,24,25)(H3,23,26,27)
InChIKeyCTFNUKOHNGGINA-UHFFFAOYSA-N
XLogP3.87
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine
CID 170352536
7-(3,3-dimethylbut-1-ynyl)-5-[2-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-indazol-3-amine
CID 170352179
1-[4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-2-pyridinyl]-3-phenylurea
CID 170352100
5-(2-cyclobutyl-1H-imidazo[4,5-b]pyridin-7-yl)-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine
CID 170351888
methyl 4-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 71721167
methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 147012999
4-(3-amino-1H-indazol-5-yl)-N-[3-(dimethylamino)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 170351912
7-(3,3-dimethylbut-1-ynyl)-5-[2-[[1-(oxan-2-yl)pyrazol-3-yl]amino]-4-pyridinyl]-1H-indazol-3-amine
CID 170352257
4-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 82376068
methyl 4-amino-1H-indole-2-carboxylate
CID 19955413
methyl N-[4-[3-amino-7-[4-(difluoromethyl)phenyl]-1H-indazol-5-yl]-2-pyridinyl]carbamate
CID 170422415
[4-(3-amino-7-bromo-1H-indazol-5-yl)-2-pyridinyl] N-methylsulfonylcarbamate
CID 170352570

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 170352350) is methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2c(-c3cc(C#CC(C)(C)C)c4[nH]nc(N)c4c3)ccnc2[nH]1.
What is the InChIKey of methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is CTFNUKOHNGGINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-22(2,3)7-5-12-9-13(10-16-18(12)26-27-19(16)23)14-6-8-24-20-15(14)11-17(25-20)21(28)29-4/h6,8-11H,1-4H3,(H,24,25)(H3,23,26,27).
What are the key properties of methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-5-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 170352350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).