tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide

C80H99BIN11O9 — CID 91120523

IUPACtert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(C4=CCN(C(=O)OC(C)(C)C)CC4)n[nH]c3c2)c1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(I)[nH]nc3c2)c1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3cn[nH]c3c2)c1
InChIInChI=1S/C28H34N4O3.C18H18IN3O.C18H19N3O.C16H28BNO4/c1-7-29-26(33)21-14-17(2)18(3)23(15-21)20-8-9-22-24(16-20)30-31-25(22)19-10-12-32(13-11-19)27(34)35-28(4,5)6;1-4-20-18(23)13-7-10(2)11(3)15(8-13)12-5-6-14-16(9-12)21-22-17(14)19;1-4-19-18(22)15-7-11(2)12(3)16(8-15)13-5-6-14-10-20-21-17(14)9-13;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17/h8-10,14-16H,7,11-13H2,1-6H3,(H,29,33)(H,30,31);5-9H,4H2,1-3H3,(H,20,23)(H,21,22);5-10H,4H2,1-3H3,(H,19,22)(H,20,21);8H,9-11H2,1-7H3
InChIKeyVCBRLDYIQMTOMY-UHFFFAOYSA-N
MW1496.46 g/mol
LogP16.60
Rot. Bonds11

About tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide

tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide (PubChem CID 91120523) has the molecular formula C80H99BIN11O9 and a molecular weight of 1496.46 g/mol. Its IUPAC name is tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide.

Molecular Properties

Compound Nametert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide
PubChem CID91120523
Molecular FormulaC80H99BIN11O9
Molecular Weight1496.46 g/mol
Exact Mass1495.68
IUPAC Nametert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(C4=CCN(C(=O)OC(C)(C)C)CC4)n[nH]c3c2)c1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(I)[nH]nc3c2)c1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3cn[nH]c3c2)c1
InChIInChI=1S/C28H34N4O3.C18H18IN3O.C18H19N3O.C16H28BNO4/c1-7-29-26(33)21-14-17(2)18(3)23(15-21)20-8-9-22-24(16-20)30-31-25(22)19-10-12-32(13-11-19)27(34)35-28(4,5)6;1-4-20-18(23)13-7-10(2)11(3)15(8-13)12-5-6-14-16(9-12)21-22-17(14)19;1-4-19-18(22)15-7-11(2)12(3)16(8-15)13-5-6-14-10-20-21-17(14)9-13;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17/h8-10,14-16H,7,11-13H2,1-6H3,(H,29,33)(H,30,31);5-9H,4H2,1-3H3,(H,20,23)(H,21,22);5-10H,4H2,1-3H3,(H,19,22)(H,20,21);8H,9-11H2,1-7H3
InChIKeyVCBRLDYIQMTOMY-UHFFFAOYSA-N
XLogP16.60
TPSA250.88 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001496.46
LogP ≤ 516.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide with MolForge

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Related Compounds

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
tert-butyl 4-(6-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 5-bromonaphthalene-2-carboxylate
CID 159175036
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164557398
tert-butyl 4-(4,4-dimethyl-1,3,2-dioxaboretan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58946489
5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 159353296
4-bromo-2-methoxyaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159685114
tert-butyl 4-[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11848248
5-bromo-2-nitropyridine;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methane
CID 159638063
4-bromo-5-methyl-2-propan-2-ylaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159221771
tert-butyl 4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazole
CID 161004969
tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122595305
N-cyclopropyl-3-(1H-indazol-5-yl)-4,5-dimethylbenzamide;ethane
CID 91134825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide?
The IUPAC name of tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide (CID 91120523) is tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide.
What is the SMILES notation for tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide?
The canonical SMILES for tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(C4=CCN(C(=O)OC(C)(C)C)CC4)n[nH]c3c2)c1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(I)[nH]nc3c2)c1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3cn[nH]c3c2)c1.
What is the InChIKey of tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide?
The InChIKey is VCBRLDYIQMTOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3.C18H18IN3O.C18H19N3O.C16H28BNO4/c1-7-29-26(33)21-14-17(2)18(3)23(15-21)20-8-9-22-24(16-20)30-31-25(22)19-10-12-32(13-11-19)27(34)35-28(4,5)6;1-4-20-18(23)13-7-10(2)11(3)15(8-13)12-5-6-14-16(9-12)21-22-17(14)19;1-4-19-18(22)15-7-11(2)12(3)16(8-15)13-5-6-14-10-20-21-17(14)9-13;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17/h8-10,14-16H,7,11-13H2,1-6H3,(H,29,33)(H,30,31);5-9H,4H2,1-3H3,(H,20,23)(H,21,22);5-10H,4H2,1-3H3,(H,19,22)(H,20,21);8H,9-11H2,1-7H3.
What are the key properties of tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide?
tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide has a molecular weight of 1496.46 g/mol, XLogP of 16.60, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-ethyl-3-(1H-indazol-6-yl)-4,5-dimethylbenzamide;N-ethyl-3-(3-iodo-2H-indazol-6-yl)-4,5-dimethylbenzamide is sourced from PubChem (CID 91120523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).