tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide

C103H85ClF5N15O7 — CID 158104711

IUPACtert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc3ccccc3c2)c2cc(CO)ccc21.COCn1nc(-c2cccc(F)c2)c2cc(CO)ccc21.Cn1nc(-c2cc3cc(F)ccc3o2)c2cc(N)ccc21.Cn1nc(-c2cccc(F)c2)c2cc(CCl)ccc21.Fc1cccc(-c2n[nH]c3ccccc23)c1.O=C(NCc1cccnc1)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C23H22N2O3.C20H15FN4O.C16H12FN3O.C16H15FN2O2.C15H12ClFN2.C13H9FN2/c1-23(2,3)28-22(27)25-20-11-8-15(14-26)12-19(20)21(24-25)18-10-9-16-6-4-5-7-17(16)13-18;21-16-6-3-14(4-7-16)19-17-10-15(5-8-18(17)24-25-19)20(26)23-12-13-2-1-9-22-11-13;1-20-13-4-3-11(18)8-12(13)16(19-20)15-7-9-6-10(17)2-5-14(9)21-15;1-21-10-19-15-6-5-11(9-20)7-14(15)16(18-19)12-3-2-4-13(17)8-12;1-19-14-6-5-10(9-16)7-13(14)15(18-19)11-3-2-4-12(17)8-11;14-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15-16-13/h4-13,26H,14H2,1-3H3;1-11H,12H2,(H,23,26)(H,24,25);2-8H,18H2,1H3;2-8,20H,9-10H2,1H3;2-8H,9H2,1H3;1-8H,(H,15,16)
InChIKeyFPRRSLIXISIVIB-UHFFFAOYSA-N
MW1775.35 g/mol
LogP22.96
Rot. Bonds14

About tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide

tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide (PubChem CID 158104711) has the molecular formula C103H85ClF5N15O7 and a molecular weight of 1775.35 g/mol. Its IUPAC name is tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Nametert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide
PubChem CID158104711
Molecular FormulaC103H85ClF5N15O7
Molecular Weight1775.35 g/mol
Exact Mass1773.64
IUPAC Nametert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc3ccccc3c2)c2cc(CO)ccc21.COCn1nc(-c2cccc(F)c2)c2cc(CO)ccc21.Cn1nc(-c2cc3cc(F)ccc3o2)c2cc(N)ccc21.Cn1nc(-c2cccc(F)c2)c2cc(CCl)ccc21.Fc1cccc(-c2n[nH]c3ccccc23)c1.O=C(NCc1cccnc1)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C23H22N2O3.C20H15FN4O.C16H12FN3O.C16H15FN2O2.C15H12ClFN2.C13H9FN2/c1-23(2,3)28-22(27)25-20-11-8-15(14-26)12-19(20)21(24-25)18-10-9-16-6-4-5-7-17(16)13-18;21-16-6-3-14(4-7-16)19-17-10-15(5-8-18(17)24-25-19)20(26)23-12-13-2-1-9-22-11-13;1-20-13-4-3-11(18)8-12(13)16(19-20)15-7-9-6-10(17)2-5-14(9)21-15;1-21-10-19-15-6-5-11(9-20)7-14(15)16(18-19)12-3-2-4-13(17)8-12;1-19-14-6-5-10(9-16)7-13(14)15(18-19)11-3-2-4-12(17)8-11;14-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15-16-13/h4-13,26H,14H2,1-3H3;1-11H,12H2,(H,23,26)(H,24,25);2-8H,18H2,1H3;2-8,20H,9-10H2,1H3;2-8H,9H2,1H3;1-8H,(H,15,16)
InChIKeyFPRRSLIXISIVIB-UHFFFAOYSA-N
XLogP22.96
TPSA285.78 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms131
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001775.35
LogP ≤ 522.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide?
The IUPAC name of tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide (CID 158104711) is tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide?
The canonical SMILES for tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide is CC(C)(C)OC(=O)n1nc(-c2ccc3ccccc3c2)c2cc(CO)ccc21.COCn1nc(-c2cccc(F)c2)c2cc(CO)ccc21.Cn1nc(-c2cc3cc(F)ccc3o2)c2cc(N)ccc21.Cn1nc(-c2cccc(F)c2)c2cc(CCl)ccc21.Fc1cccc(-c2n[nH]c3ccccc23)c1.O=C(NCc1cccnc1)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1.
What is the InChIKey of tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide?
The InChIKey is FPRRSLIXISIVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3.C20H15FN4O.C16H12FN3O.C16H15FN2O2.C15H12ClFN2.C13H9FN2/c1-23(2,3)28-22(27)25-20-11-8-15(14-26)12-19(20)21(24-25)18-10-9-16-6-4-5-7-17(16)13-18;21-16-6-3-14(4-7-16)19-17-10-15(5-8-18(17)24-25-19)20(26)23-12-13-2-1-9-22-11-13;1-20-13-4-3-11(18)8-12(13)16(19-20)15-7-9-6-10(17)2-5-14(9)21-15;1-21-10-19-15-6-5-11(9-20)7-14(15)16(18-19)12-3-2-4-13(17)8-12;1-19-14-6-5-10(9-16)7-13(14)15(18-19)11-3-2-4-12(17)8-11;14-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15-16-13/h4-13,26H,14H2,1-3H3;1-11H,12H2,(H,23,26)(H,24,25);2-8H,18H2,1H3;2-8,20H,9-10H2,1H3;2-8H,9H2,1H3;1-8H,(H,15,16).
What are the key properties of tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide?
tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide has a molecular weight of 1775.35 g/mol, XLogP of 22.96, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(hydroxymethyl)-3-naphthalen-2-ylindazole-1-carboxylate;5-(chloromethyl)-3-(3-fluorophenyl)-1-methylindazole;3-(5-fluoro-1-benzofuran-2-yl)-1-methylindazol-5-amine;3-(3-fluorophenyl)-1H-indazole;[3-(3-fluorophenyl)-1-(methoxymethyl)indazol-5-yl]methanol;3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 158104711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).