2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C21H16BrN5O3 — CID 70866062

IUPAC2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESO=C(Nc1cnc2[nH]c(CNc3cccc([N+](=O)[O-])c3)cc2c1)c1ccccc1Br
InChIInChI=1S/C21H16BrN5O3/c22-19-7-2-1-6-18(19)21(28)26-16-9-13-8-15(25-20(13)24-12-16)11-23-14-4-3-5-17(10-14)27(29)30/h1-10,12,23H,11H2,(H,24,25)(H,26,28)
InChIKeyNXBJTVNQGGVASP-UHFFFAOYSA-N
MW466.30 g/mol
LogP5.10
Rot. Bonds6

About 2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 70866062) has the molecular formula C21H16BrN5O3 and a molecular weight of 466.30 g/mol. Its IUPAC name is 2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID70866062
Molecular FormulaC21H16BrN5O3
Molecular Weight466.30 g/mol
Exact Mass465.04
IUPAC Name2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESO=C(Nc1cnc2[nH]c(CNc3cccc([N+](=O)[O-])c3)cc2c1)c1ccccc1Br
InChIInChI=1S/C21H16BrN5O3/c22-19-7-2-1-6-18(19)21(28)26-16-9-13-8-15(25-20(13)24-12-16)11-23-14-4-3-5-17(10-14)27(29)30/h1-10,12,23H,11H2,(H,24,25)(H,26,28)
InChIKeyNXBJTVNQGGVASP-UHFFFAOYSA-N
XLogP5.10
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N'-[2-(3-nitroanilino)acetyl]benzohydrazide
CID 9081549
2-bromo-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 70866161
2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 126489395
2-[(3-nitrophenyl)carbamoyl]benzoate
CID 6935895
4-amino-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 81235802
2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane
CID 144657224
2-bromo-N'-(3-nitrobenzoyl)benzohydrazide
CID 3817940
4-amino-6-methyl-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 81235880
[2-[(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 3365473
3-nitro-N-(pyridin-2-ylmethyl)aniline
CID 43461683
2-(2-cyanophenyl)-N-(3-nitrophenyl)benzamide
CID 32989896

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 70866062) is 2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is O=C(Nc1cnc2[nH]c(CNc3cccc([N+](=O)[O-])c3)cc2c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is NXBJTVNQGGVASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O3/c22-19-7-2-1-6-18(19)21(28)26-16-9-13-8-15(25-20(13)24-12-16)11-23-14-4-3-5-17(10-14)27(29)30/h1-10,12,23H,11H2,(H,24,25)(H,26,28).
What are the key properties of 2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 466.30 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 70866062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).