lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline

C51H55LiN10O3 — CID 157374540

IUPAClithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline
SMILESC.CN1CCN(c2n[nH]c3cc(C(=O)Nc4ccc(-c5ccccc5)cc4)ccc23)CC1.CN1CCN(c2n[nH]c3cc(C(=O)[O-])ccc23)CC1.Nc1ccc(-c2ccccc2)cc1.[Li+]
InChIInChI=1S/C25H25N5O.C13H16N4O2.C12H11N.CH4.Li/c1-29-13-15-30(16-14-29)24-22-12-9-20(17-23(22)27-28-24)25(31)26-21-10-7-19(8-11-21)18-5-3-2-4-6-18;1-16-4-6-17(7-5-16)12-10-3-2-9(13(18)19)8-11(10)14-15-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;/h2-12,17H,13-16H2,1H3,(H,26,31)(H,27,28);2-3,8H,4-7H2,1H3,(H,14,15)(H,18,19);1-9H,13H2;1H4;/q;;;;+1/p-1
InChIKeyQVBJFKOGTKZWRZ-UHFFFAOYSA-M
MW863.01 g/mol
LogP4.49
Rot. Bonds7

About lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline

lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline (PubChem CID 157374540) has the molecular formula C51H55LiN10O3 and a molecular weight of 863.01 g/mol. Its IUPAC name is lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline.

Molecular Properties

Compound Namelithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline
PubChem CID157374540
Molecular FormulaC51H55LiN10O3
Molecular Weight863.01 g/mol
Exact Mass862.46
IUPAC Namelithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline
SMILESC.CN1CCN(c2n[nH]c3cc(C(=O)Nc4ccc(-c5ccccc5)cc4)ccc23)CC1.CN1CCN(c2n[nH]c3cc(C(=O)[O-])ccc23)CC1.Nc1ccc(-c2ccccc2)cc1.[Li+]
InChIInChI=1S/C25H25N5O.C13H16N4O2.C12H11N.CH4.Li/c1-29-13-15-30(16-14-29)24-22-12-9-20(17-23(22)27-28-24)25(31)26-21-10-7-19(8-11-21)18-5-3-2-4-6-18;1-16-4-6-17(7-5-16)12-10-3-2-9(13(18)19)8-11(10)14-15-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;/h2-12,17H,13-16H2,1H3,(H,26,31)(H,27,28);2-3,8H,4-7H2,1H3,(H,14,15)(H,18,19);1-9H,13H2;1H4;/q;;;;+1/p-1
InChIKeyQVBJFKOGTKZWRZ-UHFFFAOYSA-M
XLogP4.49
TPSA165.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500863.01
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline with MolForge

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Related Compounds

lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine
CID 157358309
lithium;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;1-methyl-3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]indazole-6-carboxamide;[4-(trifluoromethyl)phenyl]methanamine
CID 157683849
lithium;3-[2-(dimethylamino)ethyl-methylamino]-1H-indazole-6-carboxylate;3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-6-carboxamide;methane;[4-(trifluoromethyl)phenyl]methanamine
CID 159162018
lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethyl)phenyl]methanamine
CID 161189462
3-(4-Methyl-piperazin-1-yl)-1H-indazole-6-carboxylic acid biphenyl-4-ylamide
CID 24987624
3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate
CID 57444025
3-(2-pyrrolidin-1-ylethylamino)-1H-indazole-6-carboxylate
CID 57473624
Ethyl 3-(3-(4-(4-methylpiperazin-1-yl)benzamido)-1H-indazol-6-yl)benzoate
CID 67387289
lithium 3-[(2-Dimethylamino-ethyl)-methyl-amino]-1H-indazole-6-carboxylate
CID 69188189
lithium 3-(4-methyl-piperazin-1-yl)-1H-indazole-6-carboxylate
CID 69188513
4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-nitrobenzoic acid;N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzamide
CID 87557460
3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid
CID 123575590

Frequently Asked Questions

What is the IUPAC name of lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline?
The IUPAC name of lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline (CID 157374540) is lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline.
What is the SMILES notation for lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline?
The canonical SMILES for lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline is C.CN1CCN(c2n[nH]c3cc(C(=O)Nc4ccc(-c5ccccc5)cc4)ccc23)CC1.CN1CCN(c2n[nH]c3cc(C(=O)[O-])ccc23)CC1.Nc1ccc(-c2ccccc2)cc1.[Li+].
What is the InChIKey of lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline?
The InChIKey is QVBJFKOGTKZWRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N5O.C13H16N4O2.C12H11N.CH4.Li/c1-29-13-15-30(16-14-29)24-22-12-9-20(17-23(22)27-28-24)25(31)26-21-10-7-19(8-11-21)18-5-3-2-4-6-18;1-16-4-6-17(7-5-16)12-10-3-2-9(13(18)19)8-11(10)14-15-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;/h2-12,17H,13-16H2,1H3,(H,26,31)(H,27,28);2-3,8H,4-7H2,1H3,(H,14,15)(H,18,19);1-9H,13H2;1H4;/q;;;;+1/p-1.
What are the key properties of lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline?
lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline has a molecular weight of 863.01 g/mol, XLogP of 4.49, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline is sourced from PubChem (CID 157374540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).