6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile

C68H75Br3N10O9 — CID 158550842

IUPAC6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2cc3ccc(Br)cc3[nH]2)C1.Cn1c(C(=O)C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc2ccc(Br)cc21.Cn1cc(-c2ccc3cc(C(=O)C[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1.O=C(O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C20H25BrN2O3.C20H21N5O.C19H23BrN2O3.C9H6BrNO2/c1-20(2,3)26-19(25)23-8-7-13(12-23)9-18(24)17-10-14-5-6-15(21)11-16(14)22(17)4;1-23-12-17(10-22-23)15-3-4-16-9-19(24(2)18(16)8-15)20(26)7-14-5-6-25(11-14)13-21;1-19(2,3)25-18(24)22-7-6-12(11-22)8-17(23)16-9-13-4-5-14(20)10-15(13)21-16;10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h5-6,10-11,13H,7-9,12H2,1-4H3;3-4,8-10,12,14H,5-7,11H2,1-2H3;4-5,9-10,12,21H,6-8,11H2,1-3H3;1-4,11H,(H,12,13)/t13-;14-;12-;/m000./s1
InChIKeyHPRSZJULFQXMSR-FWCYFXAASA-N
MW1416.12 g/mol
LogP15.11
Rot. Bonds11

About 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile

6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (PubChem CID 158550842) has the molecular formula C68H75Br3N10O9 and a molecular weight of 1416.12 g/mol. Its IUPAC name is 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
PubChem CID158550842
Molecular FormulaC68H75Br3N10O9
Molecular Weight1416.12 g/mol
Exact Mass1412.33
IUPAC Name6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2cc3ccc(Br)cc3[nH]2)C1.Cn1c(C(=O)C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc2ccc(Br)cc21.Cn1cc(-c2ccc3cc(C(=O)C[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1.O=C(O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C20H25BrN2O3.C20H21N5O.C19H23BrN2O3.C9H6BrNO2/c1-20(2,3)26-19(25)23-8-7-13(12-23)9-18(24)17-10-14-5-6-15(21)11-16(14)22(17)4;1-23-12-17(10-22-23)15-3-4-16-9-19(24(2)18(16)8-15)20(26)7-14-5-6-25(11-14)13-21;1-19(2,3)25-18(24)22-7-6-12(11-22)8-17(23)16-9-13-4-5-14(20)10-15(13)21-16;10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h5-6,10-11,13H,7-9,12H2,1-4H3;3-4,8-10,12,14H,5-7,11H2,1-2H3;4-5,9-10,12,21H,6-8,11H2,1-3H3;1-4,11H,(H,12,13)/t13-;14-;12-;/m000./s1
InChIKeyHPRSZJULFQXMSR-FWCYFXAASA-N
XLogP15.11
TPSA233.88 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.12
LogP ≤ 515.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (CID 158550842) is 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)c2cc3ccc(Br)cc3[nH]2)C1.Cn1c(C(=O)C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc2ccc(Br)cc21.Cn1cc(-c2ccc3cc(C(=O)C[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1.O=C(O)c1cc2ccc(Br)cc2[nH]1.
What is the InChIKey of 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The InChIKey is HPRSZJULFQXMSR-FWCYFXAASA-N. The full InChI is InChI=1S/C20H25BrN2O3.C20H21N5O.C19H23BrN2O3.C9H6BrNO2/c1-20(2,3)26-19(25)23-8-7-13(12-23)9-18(24)17-10-14-5-6-15(21)11-16(14)22(17)4;1-23-12-17(10-22-23)15-3-4-16-9-19(24(2)18(16)8-15)20(26)7-14-5-6-25(11-14)13-21;1-19(2,3)25-18(24)22-7-6-12(11-22)8-17(23)16-9-13-4-5-14(20)10-15(13)21-16;10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h5-6,10-11,13H,7-9,12H2,1-4H3;3-4,8-10,12,14H,5-7,11H2,1-2H3;4-5,9-10,12,21H,6-8,11H2,1-3H3;1-4,11H,(H,12,13)/t13-;14-;12-;/m000./s1.
What are the key properties of 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile has a molecular weight of 1416.12 g/mol, XLogP of 15.11, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3S)-3-[2-(6-bromo-1H-indol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[2-(6-bromo-1-methylindol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[1-methyl-6-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 158550842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).