N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

C18H17N5O3 — CID 161285453

IUPACN,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCN(C)C(=O)c1c[nH]c2ncccc12.O=C(O)c1c[nH]c2ncccc12
InChIInChI=1S/C10H11N3O.C8H6N2O2/c1-13(2)10(14)8-6-12-9-7(8)4-3-5-11-9;11-8(12)6-4-10-7-5(6)2-1-3-9-7/h3-6H,1-2H3,(H,11,12);1-4H,(H,9,10)(H,11,12)
InChIKeyVFQRELUJJJZNEF-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.53
Rot. Bonds2

About N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 161285453) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound NameN,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID161285453
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCN(C)C(=O)c1c[nH]c2ncccc12.O=C(O)c1c[nH]c2ncccc12
InChIInChI=1S/C10H11N3O.C8H6N2O2/c1-13(2)10(14)8-6-12-9-7(8)4-3-5-11-9;11-8(12)6-4-10-7-5(6)2-1-3-9-7/h3-6H,1-2H3,(H,11,12);1-4H,(H,9,10)(H,11,12)
InChIKeyVFQRELUJJJZNEF-UHFFFAOYSA-N
XLogP2.53
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
N-methyl-N-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110475007
N-methyl-N-[(4-methylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 154858407
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303
N-propyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474919
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 71937920
2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339406
N-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110475032
pyridin-2-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506817
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 62678587

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 161285453) is N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is CN(C)C(=O)c1c[nH]c2ncccc12.O=C(O)c1c[nH]c2ncccc12.
What is the InChIKey of N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is VFQRELUJJJZNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O.C8H6N2O2/c1-13(2)10(14)8-6-12-9-7(8)4-3-5-11-9;11-8(12)6-4-10-7-5(6)2-1-3-9-7/h3-6H,1-2H3,(H,11,12);1-4H,(H,9,10)(H,11,12).
What are the key properties of N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 351.37 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 161285453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).