5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride

C77H81B2BrClN13O14S — CID 157119333

IUPAC5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride
SMILESCN(C)/C=N/c1cc2c(Br)cn(S(=O)(=O)c3ccccc3)c2cn1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2cn(Cc3ccc(OC)cc3)nc12.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2cnn(Cc3ccc(OC)cc3)c12.Cl.Nc1cc2c(-c3cc(C(=O)O)c4[nH]ncc4c3)c[nH]c2cn1
InChIInChI=1S/2C23H27BN2O5.C16H15BrN4O2S.C15H11N5O2.ClH/c1-22(2)23(3,4)31-24(30-22)17-11-16-13-25-26(20(16)19(12-17)21(27)29-6)14-15-7-9-18(28-5)10-8-15;1-22(2)23(3,4)31-24(30-22)17-11-16-14-26(13-15-7-9-18(28-5)10-8-15)25-20(16)19(12-17)21(27)29-6;1-20(2)11-19-16-8-13-14(17)10-21(15(13)9-18-16)24(22,23)12-6-4-3-5-7-12;16-13-3-9-11(5-17-12(9)6-18-13)7-1-8-4-19-20-14(8)10(2-7)15(21)22;/h7-13H,14H2,1-6H3;7-12,14H,13H2,1-6H3;3-11H,1-2H3;1-6,17H,(H2,16,18)(H,19,20)(H,21,22);1H/b;;19-11+;;
InChIKeyGDBOPZQBWLZJET-IXBCRVPXSA-N
MW1581.62 g/mol
LogP12.42
Rot. Bonds16

About 5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride

5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride (PubChem CID 157119333) has the molecular formula C77H81B2BrClN13O14S and a molecular weight of 1581.62 g/mol. Its IUPAC name is 5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride.

Molecular Properties

Compound Name5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride
PubChem CID157119333
Molecular FormulaC77H81B2BrClN13O14S
Molecular Weight1581.62 g/mol
Exact Mass1579.48
IUPAC Name5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride
SMILESCN(C)/C=N/c1cc2c(Br)cn(S(=O)(=O)c3ccccc3)c2cn1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2cn(Cc3ccc(OC)cc3)nc12.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2cnn(Cc3ccc(OC)cc3)c12.Cl.Nc1cc2c(-c3cc(C(=O)O)c4[nH]ncc4c3)c[nH]c2cn1
InChIInChI=1S/2C23H27BN2O5.C16H15BrN4O2S.C15H11N5O2.ClH/c1-22(2)23(3,4)31-24(30-22)17-11-16-13-25-26(20(16)19(12-17)21(27)29-6)14-15-7-9-18(28-5)10-8-15;1-22(2)23(3,4)31-24(30-22)17-11-16-14-26(13-15-7-9-18(28-5)10-8-15)25-20(16)19(12-17)21(27)29-6;1-20(2)11-19-16-8-13-14(17)10-21(15(13)9-18-16)24(22,23)12-6-4-3-5-7-12;16-13-3-9-11(5-17-12(9)6-18-13)7-1-8-4-19-20-14(8)10(2-7)15(21)22;/h7-13H,14H2,1-6H3;7-12,14H,13H2,1-6H3;3-11H,1-2H3;1-6,17H,(H2,16,18)(H,19,20)(H,21,22);1H/b;;19-11+;;
InChIKeyGDBOPZQBWLZJET-IXBCRVPXSA-N
XLogP12.42
TPSA331.86 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.62
LogP ≤ 512.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride with MolForge

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Related Compounds

[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methanol;[5-[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methanol;3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-bromo-4-methylpyridine-3-carbaldehyde;bis((5-bromo-4-methyl-3-pyridinyl)methanol)
CID 161043505
(5-bromo-4-methyl-3-pyridinyl)methanol;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]ethanamine;N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethyl-methylboronamidic acid;2,3-diamino-N-methylbenzamide;2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-methyl-1H-benzimidazole-4-carboxamide;bis(N-ethyl-N-[[5-[3-formyl-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid);N-ethyl-N-[[5-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-1H-benzimidazol-2-yl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-methylboronamidic acid;methanesulfonyl chloride;1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-3-carbaldehyde
CID 161167677

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride?
The IUPAC name of 5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride (CID 157119333) is 5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride.
What is the SMILES notation for 5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride?
The canonical SMILES for 5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride is CN(C)/C=N/c1cc2c(Br)cn(S(=O)(=O)c3ccccc3)c2cn1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2cn(Cc3ccc(OC)cc3)nc12.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2cnn(Cc3ccc(OC)cc3)c12.Cl.Nc1cc2c(-c3cc(C(=O)O)c4[nH]ncc4c3)c[nH]c2cn1.
What is the InChIKey of 5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride?
The InChIKey is GDBOPZQBWLZJET-IXBCRVPXSA-N. The full InChI is InChI=1S/2C23H27BN2O5.C16H15BrN4O2S.C15H11N5O2.ClH/c1-22(2)23(3,4)31-24(30-22)17-11-16-13-25-26(20(16)19(12-17)21(27)29-6)14-15-7-9-18(28-5)10-8-15;1-22(2)23(3,4)31-24(30-22)17-11-16-14-26(13-15-7-9-18(28-5)10-8-15)25-20(16)19(12-17)21(27)29-6;1-20(2)11-19-16-8-13-14(17)10-21(15(13)9-18-16)24(22,23)12-6-4-3-5-7-12;16-13-3-9-11(5-17-12(9)6-18-13)7-1-8-4-19-20-14(8)10(2-7)15(21)22;/h7-13H,14H2,1-6H3;7-12,14H,13H2,1-6H3;3-11H,1-2H3;1-6,17H,(H2,16,18)(H,19,20)(H,21,22);1H/b;;19-11+;;.
What are the key properties of 5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride?
5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride has a molecular weight of 1581.62 g/mol, XLogP of 12.42, 16 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indazole-7-carboxylic acid;N'-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-c]pyridin-5-yl]-N,N-dimethylmethanimidamide;methyl 1-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;methyl 2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-7-carboxylate;hydrochloride is sourced from PubChem (CID 157119333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).