carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one

C14H16N2O3 — CID 158386161

IUPACcarbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one
SMILESCc1cc2cc(CC(=O)C(C)C)cnc2[nH]1.O=C=O
InChIInChI=1S/C13H16N2O.CO2/c1-8(2)12(16)6-10-5-11-4-9(3)15-13(11)14-7-10;2-1-3/h4-5,7-8H,6H2,1-3H3,(H,14,15);
InChIKeyGWJZWCTYPXVBNN-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.06
Rot. Bonds3

About carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one

carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one (PubChem CID 158386161) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one.

Molecular Properties

Compound Namecarbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one
PubChem CID158386161
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namecarbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one
SMILESCc1cc2cc(CC(=O)C(C)C)cnc2[nH]1.O=C=O
InChIInChI=1S/C13H16N2O.CO2/c1-8(2)12(16)6-10-5-11-4-9(3)15-13(11)14-7-10;2-1-3/h4-5,7-8H,6H2,1-3H3,(H,14,15);
InChIKeyGWJZWCTYPXVBNN-UHFFFAOYSA-N
XLogP2.06
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 58564624
N-[2,4-difluoro-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58252021
carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 161401425
tert-butyl 2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)acetate
CID 158940843
2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 70866005
2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(1H-pyrazol-5-yl)ethanone
CID 158118668
N,N-dimethyl-5-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 58564616
2-[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 149028439
1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)propan-2-one
CID 84772261
1-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone
CID 157209077
1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
CID 157407689
N-butan-2-yl-2-(2-methyl-1H-indol-5-yl)acetamide
CID 110703838

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one?
The IUPAC name of carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one (CID 158386161) is carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one.
What is the SMILES notation for carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one?
The canonical SMILES for carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one is Cc1cc2cc(CC(=O)C(C)C)cnc2[nH]1.O=C=O.
What is the InChIKey of carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one?
The InChIKey is GWJZWCTYPXVBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.CO2/c1-8(2)12(16)6-10-5-11-4-9(3)15-13(11)14-7-10;2-1-3/h4-5,7-8H,6H2,1-3H3,(H,14,15);.
What are the key properties of carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one?
carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one has a molecular weight of 260.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-methyl-1-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)butan-2-one is sourced from PubChem (CID 158386161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).