6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide

C65H72Br3N13O9 — CID 167573767

IUPAC6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc3ccc(Br)cc3[nH]2)C1.Cn1c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc2ccc(Br)cc21.Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1.O=C(O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C19H24BrN3O3.C19H20N6O.C18H22BrN3O3.C9H6BrNO2/c1-19(2,3)26-18(25)23-8-7-14(11-23)21-17(24)16-9-12-5-6-13(20)10-15(12)22(16)4;1-23-10-15(9-21-23)13-3-4-14-8-18(24(2)17(14)7-13)19(26)22-16-5-6-25(11-16)12-20;1-18(2,3)25-17(24)22-7-6-13(10-22)20-16(23)15-8-11-4-5-12(19)9-14(11)21-15;10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h5-6,9-10,14H,7-8,11H2,1-4H3,(H,21,24);3-4,7-10,16H,5-6,11H2,1-2H3,(H,22,26);4-5,8-9,13,21H,6-7,10H2,1-3H3,(H,20,23);1-4,11H,(H,12,13)/t14-;16-;13-;/m111./s1
InChIKeyGGHZHBBZNSCCHI-YSSMEBSPSA-N
MW1419.08 g/mol
LogP11.84
Rot. Bonds8

About 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide

6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide (PubChem CID 167573767) has the molecular formula C65H72Br3N13O9 and a molecular weight of 1419.08 g/mol. Its IUPAC name is 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide
PubChem CID167573767
Molecular FormulaC65H72Br3N13O9
Molecular Weight1419.08 g/mol
Exact Mass1415.31
IUPAC Name6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc3ccc(Br)cc3[nH]2)C1.Cn1c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc2ccc(Br)cc21.Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1.O=C(O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C19H24BrN3O3.C19H20N6O.C18H22BrN3O3.C9H6BrNO2/c1-19(2,3)26-18(25)23-8-7-14(11-23)21-17(24)16-9-12-5-6-13(20)10-15(12)22(16)4;1-23-10-15(9-21-23)13-3-4-14-8-18(24(2)17(14)7-13)19(26)22-16-5-6-25(11-16)12-20;1-18(2,3)25-17(24)22-7-6-13(10-22)20-16(23)15-8-11-4-5-12(19)9-14(11)21-15;10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h5-6,9-10,14H,7-8,11H2,1-4H3,(H,21,24);3-4,7-10,16H,5-6,11H2,1-2H3,(H,22,26);4-5,8-9,13,21H,6-7,10H2,1-3H3,(H,20,23);1-4,11H,(H,12,13)/t14-;16-;13-;/m111./s1
InChIKeyGGHZHBBZNSCCHI-YSSMEBSPSA-N
XLogP11.84
TPSA269.97 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001419.08
LogP ≤ 511.84
H-Bond Donors ≤ 56
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 (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide with MolForge

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Related Compounds

(3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylic acid
CID 122590915
tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175084829
N-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-5-(1-methylpyrazol-4-yl)-1H-indole-2-carboxamide
CID 122590742
N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122590863
tert-butyl 4-[4-(6-bromonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172868843
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
tert-butyl 4-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 134512059
tert-butyl 3-[(5-phenylpyridazine-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 122590937
tert-butyl 3-[[3-(1-methylpyrazol-4-yl)-8-methylsulfonylimidazo[1,2-a]pyrazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 58874037
(3-bromophenyl) (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 142325421
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239382

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The IUPAC name of 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide (CID 167573767) is 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide.
What is the SMILES notation for 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The canonical SMILES for 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc3ccc(Br)cc3[nH]2)C1.Cn1c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc2ccc(Br)cc21.Cn1cc(-c2ccc3cc(C(=O)N[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 (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The InChIKey is GGHZHBBZNSCCHI-YSSMEBSPSA-N. The full InChI is InChI=1S/C19H24BrN3O3.C19H20N6O.C18H22BrN3O3.C9H6BrNO2/c1-19(2,3)26-18(25)23-8-7-14(11-23)21-17(24)16-9-12-5-6-13(20)10-15(12)22(16)4;1-23-10-15(9-21-23)13-3-4-14-8-18(24(2)17(14)7-13)19(26)22-16-5-6-25(11-16)12-20;1-18(2,3)25-17(24)22-7-6-13(10-22)20-16(23)15-8-11-4-5-12(19)9-14(11)21-15;10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h5-6,9-10,14H,7-8,11H2,1-4H3,(H,21,24);3-4,7-10,16H,5-6,11H2,1-2H3,(H,22,26);4-5,8-9,13,21H,6-7,10H2,1-3H3,(H,20,23);1-4,11H,(H,12,13)/t14-;16-;13-;/m111./s1.
What are the key properties of 6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
6-bromo-1H-indole-2-carboxylic acid;tert-butyl (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide has a molecular weight of 1419.08 g/mol, XLogP of 11.84, 8 rotatable bonds, 6 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 (3R)-3-[(6-bromo-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-1-carboxylate;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide is sourced from PubChem (CID 167573767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).