[5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate

C88H96BrI2N11O5Sn — CID 158765072

IUPAC[5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate
SMILESBrCc1ccccc1.CCCC[Sn](CCCC)(CCCC)c1ccc(C(=O)OC)n1C.COC(=O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)n1C.Cn1c(CO)ccc1-c1nn(Cc2ccccc2)c2ccccc12.Ic1[nH]nc2ccccc12.Ic1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C21H19N3O2.C20H19N3O.C14H11IN2.C7H7Br.C7H5IN2.C7H8NO2.3C4H9.Sn/c1-23-18(12-13-19(23)21(25)26-2)20-16-10-6-7-11-17(16)24(22-20)14-15-8-4-3-5-9-15;1-22-16(14-24)11-12-19(22)20-17-9-5-6-10-18(17)23(21-20)13-15-7-3-2-4-8-15;15-14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11;8-6-7-4-2-1-3-5-7;8-7-5-3-1-2-4-6(5)9-10-7;1-8-5-3-4-6(8)7(9)10-2;3*1-3-4-2;/h3-13H,14H2,1-2H3;2-12,24H,13-14H2,1H3;1-9H,10H2;1-5H,6H2;1-4H,(H,9,10);3-4H,1-2H3;3*1,3-4H2,2H3;
InChIKeyIPDQGYKCLOUILB-UHFFFAOYSA-N
MW1840.23 g/mol
LogP20.77
Rot. Bonds22

About [5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate

[5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate (PubChem CID 158765072) has the molecular formula C88H96BrI2N11O5Sn and a molecular weight of 1840.23 g/mol. Its IUPAC name is [5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate
PubChem CID158765072
Molecular FormulaC88H96BrI2N11O5Sn
Molecular Weight1840.23 g/mol
Exact Mass1839.39
IUPAC Name[5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate
SMILESBrCc1ccccc1.CCCC[Sn](CCCC)(CCCC)c1ccc(C(=O)OC)n1C.COC(=O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)n1C.Cn1c(CO)ccc1-c1nn(Cc2ccccc2)c2ccccc12.Ic1[nH]nc2ccccc12.Ic1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C21H19N3O2.C20H19N3O.C14H11IN2.C7H7Br.C7H5IN2.C7H8NO2.3C4H9.Sn/c1-23-18(12-13-19(23)21(25)26-2)20-16-10-6-7-11-17(16)24(22-20)14-15-8-4-3-5-9-15;1-22-16(14-24)11-12-19(22)20-17-9-5-6-10-18(17)23(21-20)13-15-7-3-2-4-8-15;15-14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11;8-6-7-4-2-1-3-5-7;8-7-5-3-1-2-4-6(5)9-10-7;1-8-5-3-4-6(8)7(9)10-2;3*1-3-4-2;/h3-13H,14H2,1-2H3;2-12,24H,13-14H2,1H3;1-9H,10H2;1-5H,6H2;1-4H,(H,9,10);3-4H,1-2H3;3*1,3-4H2,2H3;
InChIKeyIPDQGYKCLOUILB-UHFFFAOYSA-N
XLogP20.77
TPSA169.76 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001840.23
LogP ≤ 520.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate?
The IUPAC name of [5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate (CID 158765072) is [5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate.
What is the SMILES notation for [5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate?
The canonical SMILES for [5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate is BrCc1ccccc1.CCCC[Sn](CCCC)(CCCC)c1ccc(C(=O)OC)n1C.COC(=O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)n1C.Cn1c(CO)ccc1-c1nn(Cc2ccccc2)c2ccccc12.Ic1[nH]nc2ccccc12.Ic1nn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of [5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate?
The InChIKey is IPDQGYKCLOUILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2.C20H19N3O.C14H11IN2.C7H7Br.C7H5IN2.C7H8NO2.3C4H9.Sn/c1-23-18(12-13-19(23)21(25)26-2)20-16-10-6-7-11-17(16)24(22-20)14-15-8-4-3-5-9-15;1-22-16(14-24)11-12-19(22)20-17-9-5-6-10-18(17)23(21-20)13-15-7-3-2-4-8-15;15-14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11;8-6-7-4-2-1-3-5-7;8-7-5-3-1-2-4-6(5)9-10-7;1-8-5-3-4-6(8)7(9)10-2;3*1-3-4-2;/h3-13H,14H2,1-2H3;2-12,24H,13-14H2,1H3;1-9H,10H2;1-5H,6H2;1-4H,(H,9,10);3-4H,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of [5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate?
[5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate has a molecular weight of 1840.23 g/mol, XLogP of 20.77, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate is sourced from PubChem (CID 158765072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).