2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride

C99H102Br4Cl2F2N14O13 — CID 157468919

About 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride

2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride (PubChem CID 157468919) has the molecular formula C99H102Br4Cl2F2N14O13 and a molecular weight of 2124.51 g/mol. Its IUPAC name is 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride
• PubChem CID: 157468919
• Molecular Formula: C99H102Br4Cl2F2N14O13
• Molecular Weight: 2124.51 g/mol
• Exact Mass: 2118.38
• IUPAC Name: 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride
• SMILES: Brc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cnccn3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Nc3cnccn3)cc12.CC(C)(C)OC(=O)CBr.Cl.Nc1cncnc1.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C20H22N4O3.C17H15ClF2N2O.C16H18BrNO3.C16H14N4O3.C11H9BrO.C9H7Br.C6H11BrO2.C4H5N3.ClH/c1-13(25)16-11-24(12-19(26)27-20(2,3)4)17-6-5-14(9-15(16)17)23-18-10-21-7-8-22-18;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(21)13-8-20(9-16(22)23)14-3-2-11(6-12(13)14)19-15-7-17-4-5-18-15;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;5-4-1-6-3-7-2-4;/h5-11H,12H2,1-4H3,(H,22,23);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-8H,9H2,1H3,(H,18,19)(H,22,23);2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;1-3H,5H2;1H/t;10-,15+;;;;;;;/m.1......./s1
• InChIKey: CYMUKFGTQCQWHQ-YMENCWSNSA-N
• XLogP: 22.11
• TPSA: 367.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2124.51
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride?

The IUPAC name of 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride (CID 157468919) is 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride.

What is the SMILES notation for 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride?

The canonical SMILES for 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride is Brc1ccc2c(c1)C=CC2.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cnccn3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Nc3cnccn3)cc12.CC(C)(C)OC(=O)CBr.Cl.Nc1cncnc1.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride?

The InChIKey is CYMUKFGTQCQWHQ-YMENCWSNSA-N. The full InChI is InChI=1S/C20H22N4O3.C17H15ClF2N2O.C16H18BrNO3.C16H14N4O3.C11H9BrO.C9H7Br.C6H11BrO2.C4H5N3.ClH/c1-13(25)16-11-24(12-19(26)27-20(2,3)4)17-6-5-14(9-15(16)17)23-18-10-21-7-8-22-18;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-10(21)13-8-20(9-16(22)23)14-3-2-11(6-12(13)14)19-15-7-17-4-5-18-15;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;5-4-1-6-3-7-2-4;/h5-11H,12H2,1-4H3,(H,22,23);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2-8H,9H2,1H3,(H,18,19)(H,22,23);2,4-6H,3H2,1H3;1,3-6H,2H2;4H2,1-3H3;1-3H,5H2;1H/t;10-,15+;;;;;;;/m.1......./s1.

What are the key properties of 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride?

2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride has a molecular weight of 2124.51 g/mol, XLogP of 22.11, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride is sourced from PubChem (CID 157468919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).