(3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride

C45H36ClN9O7 — CID 159743808

IUPAC(3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride
SMILESCc1cnc2[nH]cc(C(=O)c3cccc(N)c3)c2c1.Cc1cnc2[nH]cc(C(=O)c3cccc([N+](=O)[O-])c3)c2c1.Cc1cnc2[nH]ccc2c1.O=C(Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O3.C15H13N3O.C8H8N2.C7H4ClNO3/c1-9-5-12-13(8-17-15(12)16-7-9)14(19)10-3-2-4-11(6-10)18(20)21;1-9-5-12-13(8-18-15(12)17-7-9)14(19)10-3-2-4-11(16)6-10;1-6-4-7-2-3-9-8(7)10-5-6;8-7(10)5-2-1-3-6(4-5)9(11)12/h2-8H,1H3,(H,16,17);2-8H,16H2,1H3,(H,17,18);2-5H,1H3,(H,9,10);1-4H
InChIKeyNCUIMLBPNXPCGG-UHFFFAOYSA-N
MW850.29 g/mol
LogP9.54
Rot. Bonds7

About (3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride

(3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride (PubChem CID 159743808) has the molecular formula C45H36ClN9O7 and a molecular weight of 850.29 g/mol. Its IUPAC name is (3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride.

Molecular Properties

Compound Name(3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride
PubChem CID159743808
Molecular FormulaC45H36ClN9O7
Molecular Weight850.29 g/mol
Exact Mass849.24
IUPAC Name(3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride
SMILESCc1cnc2[nH]cc(C(=O)c3cccc(N)c3)c2c1.Cc1cnc2[nH]cc(C(=O)c3cccc([N+](=O)[O-])c3)c2c1.Cc1cnc2[nH]ccc2c1.O=C(Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O3.C15H13N3O.C8H8N2.C7H4ClNO3/c1-9-5-12-13(8-17-15(12)16-7-9)14(19)10-3-2-4-11(6-10)18(20)21;1-9-5-12-13(8-18-15(12)17-7-9)14(19)10-3-2-4-11(16)6-10;1-6-4-7-2-3-9-8(7)10-5-6;8-7(10)5-2-1-3-6(4-5)9(11)12/h2-8H,1H3,(H,16,17);2-8H,16H2,1H3,(H,17,18);2-5H,1H3,(H,9,10);1-4H
InChIKeyNCUIMLBPNXPCGG-UHFFFAOYSA-N
XLogP9.54
TPSA249.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.29
LogP ≤ 59.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-aminophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide;3-nitrobenzoyl chloride;(3-nitrophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine
CID 157187021
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
ethane;5-nitro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 143070523
1,3-dinitrobenzene;3-methylaniline
CID 158923372
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide;2-fluoro-5-nitrobenzoic acid;2-fluoro-5-(propylsulfonylamino)benzoic acid;methane;methyl 5-amino-2-fluorobenzoate;methyl 2-fluoro-5-nitrobenzoate;propane-1-sulfonyl chloride
CID 157177953
4-fluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzamide
CID 68753226
[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 11370950
(3-aminophenyl)-(1H-pyrrolo[3,2-c]pyridin-3-yl)methanone
CID 102626876
(3-aminophenyl)-(1H-indol-3-yl)methanone
CID 19024726
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
(5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone
CID 24766083

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride?
The IUPAC name of (3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride (CID 159743808) is (3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride.
What is the SMILES notation for (3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride?
The canonical SMILES for (3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride is Cc1cnc2[nH]cc(C(=O)c3cccc(N)c3)c2c1.Cc1cnc2[nH]cc(C(=O)c3cccc([N+](=O)[O-])c3)c2c1.Cc1cnc2[nH]ccc2c1.O=C(Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride?
The InChIKey is NCUIMLBPNXPCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3.C15H13N3O.C8H8N2.C7H4ClNO3/c1-9-5-12-13(8-17-15(12)16-7-9)14(19)10-3-2-4-11(6-10)18(20)21;1-9-5-12-13(8-18-15(12)17-7-9)14(19)10-3-2-4-11(16)6-10;1-6-4-7-2-3-9-8(7)10-5-6;8-7(10)5-2-1-3-6(4-5)9(11)12/h2-8H,1H3,(H,16,17);2-8H,16H2,1H3,(H,17,18);2-5H,1H3,(H,9,10);1-4H.
What are the key properties of (3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride?
(3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride has a molecular weight of 850.29 g/mol, XLogP of 9.54, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine;(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanone;3-nitrobenzoyl chloride is sourced from PubChem (CID 159743808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).