tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate

C20H21N3O3 — CID 68919681

IUPACtert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate
SMILESCc1ccc(C(=O)Nc2cnc3[nH]ccc3c2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C20H21N3O3/c1-12-5-6-14(10-16(12)19(25)26-20(2,3)4)18(24)23-15-9-13-7-8-21-17(13)22-11-15/h5-11H,1-4H3,(H,21,22)(H,23,24)
InChIKeyIARJRMAWLKMHTP-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate

tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate (PubChem CID 68919681) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate
PubChem CID68919681
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nametert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate
SMILESCc1ccc(C(=O)Nc2cnc3[nH]ccc3c2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C20H21N3O3/c1-12-5-6-14(10-16(12)19(25)26-20(2,3)4)18(24)23-15-9-13-7-8-21-17(13)22-11-15/h5-11H,1-4H3,(H,21,22)(H,23,24)
InChIKeyIARJRMAWLKMHTP-UHFFFAOYSA-N
XLogP4.08
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoic acid
CID 67007623
4-tert-butyl-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 70931081
4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 24812016
tert-butyl 4-(1H-indole-6-carbonylamino)benzoate
CID 68698623
1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 67007572
5-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole-3-carboxamide
CID 174936745
2,6-dichloro-3,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 25122284
2-bromo-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 70866161
1-N-(6-phenoxy-3-pyridinyl)-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 67006872
N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121560
tert-butyl N-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate
CID 86671106
tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate
CID 146147712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate?
The IUPAC name of tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate (CID 68919681) is tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate.
What is the SMILES notation for tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate?
The canonical SMILES for tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate is Cc1ccc(C(=O)Nc2cnc3[nH]ccc3c2)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate?
The InChIKey is IARJRMAWLKMHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12-5-6-14(10-16(12)19(25)26-20(2,3)4)18(24)23-15-9-13-7-8-21-17(13)22-11-15/h5-11H,1-4H3,(H,21,22)(H,23,24).
What are the key properties of tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate?
tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate has a molecular weight of 351.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate is sourced from PubChem (CID 68919681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).