azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride

C101H125Cl3FeN28O9 — CID 160885677

IUPACazane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride
SMILESC.C.CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.CN1CCN(Cc2ccc(N)cc2)CC1.CN1CCN(Cc2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2)CC1.CN1CCNCC1.Cl.N.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ccccc12.O=C(Cl)c1ccc([N+](=O)[O-])cc1.[Fe]
InChIInChI=1S/2C25H27N7O.C13H9ClN4O.C12H15N3O3.C12H19N3.C7H4ClNO3.C5H12N2.2CH4.ClH.Fe.H3N/c2*1-30-12-14-31(15-13-30)16-18-6-8-19(9-7-18)28-25-27-11-10-23(29-25)32-17-21(24(26)33)20-4-2-3-5-22(20)32;14-13-16-6-5-11(17-13)18-7-9(12(15)19)8-3-1-2-4-10(8)18;1-13-6-8-14(9-7-13)12(16)10-2-4-11(5-3-10)15(17)18;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;8-7(10)5-1-3-6(4-2-5)9(11)12;1-7-4-2-6-3-5-7;;;;;/h2*2-11,17H,12-16H2,1H3,(H2,26,33)(H,27,28,29);1-7H,(H2,15,19);2-5H,6-9H2,1H3;2-5H,6-10,13H2,1H3;1-4H;6H,2-5H2,1H3;2*1H4;1H;;1H3
InChIKeyQEKUJWZBDLXUFP-UHFFFAOYSA-N
MW2037.50 g/mol
LogP13.54
Rot. Bonds20

About azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride

azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride (PubChem CID 160885677) has the molecular formula C101H125Cl3FeN28O9 and a molecular weight of 2037.50 g/mol. Its IUPAC name is azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride.

Molecular Properties

Compound Nameazane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride
PubChem CID160885677
Molecular FormulaC101H125Cl3FeN28O9
Molecular Weight2037.50 g/mol
Exact Mass2034.86
IUPAC Nameazane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride
SMILESC.C.CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.CN1CCN(Cc2ccc(N)cc2)CC1.CN1CCN(Cc2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2)CC1.CN1CCNCC1.Cl.N.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ccccc12.O=C(Cl)c1ccc([N+](=O)[O-])cc1.[Fe]
InChIInChI=1S/2C25H27N7O.C13H9ClN4O.C12H15N3O3.C12H19N3.C7H4ClNO3.C5H12N2.2CH4.ClH.Fe.H3N/c2*1-30-12-14-31(15-13-30)16-18-6-8-19(9-7-18)28-25-27-11-10-23(29-25)32-17-21(24(26)33)20-4-2-3-5-22(20)32;14-13-16-6-5-11(17-13)18-7-9(12(15)19)8-3-1-2-4-10(8)18;1-13-6-8-14(9-7-13)12(16)10-2-4-11(5-3-10)15(17)18;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;8-7(10)5-1-3-6(4-2-5)9(11)12;1-7-4-2-6-3-5-7;;;;;/h2*2-11,17H,12-16H2,1H3,(H2,26,33)(H,27,28,29);1-7H,(H2,15,19);2-5H,6-9H2,1H3;2-5H,6-10,13H2,1H3;1-4H;6H,2-5H2,1H3;2*1H4;1H;;1H3
InChIKeyQEKUJWZBDLXUFP-UHFFFAOYSA-N
XLogP13.54
TPSA468.09 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002037.50
LogP ≤ 513.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride with MolForge

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Related Compounds

2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;4-methylpyridine;1-[(4-nitrophenyl)methyl]indole;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 90942823
3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide
CID 157052854
2-[1-[(4-aminophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;1-(chloromethyl)-4-nitrobenzene;1H-indole;2-(1H-indol-3-yl)-2-oxo-N-pyridin-4-ylacetamide;methane;2-[1-[(4-nitrophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;pyridin-4-amine
CID 157054027
Deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride
CID 157084098
(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 157113207
1'-[5-amino-6-(methylamino)pyrimidin-4-yl]spiro[1H-indole-3,4'-piperidine]-2-one;6-chloro-N-methyl-5-nitropyrimidin-4-amine;1'-(9-methyl-8-pyrimidin-5-ylpurin-6-yl)spiro[1H-indole-3,4'-piperidine]-2-one;pyrimidine-5-carbaldehyde;spiro[1H-indole-3,4'-piperidine]-2-one
CID 157158983
(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-bromo-1-(4-methyl-3-nitrophenyl)ethanone;2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)aniline;N-[2-methyl-5-(6-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-2-phenylbutanamide;6-methyl-2-(4-methyl-3-nitrophenyl)imidazo[1,2-a]pyrimidine;1-(4-methylphenyl)ethanone;5-methylpyrimidin-2-amine;2-phenylbutanoyl chloride
CID 157202285
Dipotassium;hydride;oxido formate;1-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;prop-2-enoyl chloride;bis(1-[2-[3-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide)
CID 157246621
(4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine
CID 157248807
sodium;1-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroindole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloro-5-fluoropyrimidine;3-(4-ethylpiperazin-1-yl)aniline;bis(1-[2-[3-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-fluoroindole-3-carboxamide);5-fluoro-1H-indole;5-fluoro-1H-indole-3-carboxamide;hydride
CID 157249967
2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone
CID 157291520

Frequently Asked Questions

What is the IUPAC name of azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride?
The IUPAC name of azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride (CID 160885677) is azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride.
What is the SMILES notation for azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride?
The canonical SMILES for azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride is C.C.CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.CN1CCN(Cc2ccc(N)cc2)CC1.CN1CCN(Cc2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2)CC1.CN1CCNCC1.Cl.N.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ccccc12.O=C(Cl)c1ccc([N+](=O)[O-])cc1.[Fe].
What is the InChIKey of azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride?
The InChIKey is QEKUJWZBDLXUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27N7O.C13H9ClN4O.C12H15N3O3.C12H19N3.C7H4ClNO3.C5H12N2.2CH4.ClH.Fe.H3N/c2*1-30-12-14-31(15-13-30)16-18-6-8-19(9-7-18)28-25-27-11-10-23(29-25)32-17-21(24(26)33)20-4-2-3-5-22(20)32;14-13-16-6-5-11(17-13)18-7-9(12(15)19)8-3-1-2-4-10(8)18;1-13-6-8-14(9-7-13)12(16)10-2-4-11(5-3-10)15(17)18;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;8-7(10)5-1-3-6(4-2-5)9(11)12;1-7-4-2-6-3-5-7;;;;;/h2*2-11,17H,12-16H2,1H3,(H2,26,33)(H,27,28,29);1-7H,(H2,15,19);2-5H,6-9H2,1H3;2-5H,6-10,13H2,1H3;1-4H;6H,2-5H2,1H3;2*1H4;1H;;1H3.
What are the key properties of azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride?
azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride has a molecular weight of 2037.50 g/mol, XLogP of 13.54, 20 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;iron;methane;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]aniline;bis(1-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]indole-3-carboxamide);(4-methylpiperazin-1-yl)-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride;hydrochloride is sourced from PubChem (CID 160885677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).