2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine

C64H79BBr3N13O6 — CID 158340662

About 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine

2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine (PubChem CID 158340662) has the molecular formula C64H79BBr3N13O6 and a molecular weight of 1376.94 g/mol. Its IUPAC name is 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine.

Molecular Properties

• Compound Name: 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
• PubChem CID: 158340662
• Molecular Formula: C64H79BBr3N13O6
• Molecular Weight: 1376.94 g/mol
• Exact Mass: 1373.39
• IUPAC Name: 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
• SMILES: Cc1nc2cccc(-c3cc4c([nH]3)CCCNC4=O)c2nc1NC(C)(C)C.Cc1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2nc1NC(C)(C)C.O=C1CCCc2[nH]c(Br)cc21.O=C1NCCCc2[nH]c(Br)cc21.ON=C1CCCc2[nH]c(Br)cc21
• InChI: InChI=1S/C21H25N5O.C19H28BN3O2.2C8H9BrN2O.C8H8BrNO/c1-12-19(26-21(2,3)4)25-18-13(7-5-8-16(18)23-12)17-11-14-15(24-17)9-6-10-22-20(14)27;1-12-16(23-17(2,3)4)22-15-13(10-9-11-14(15)21-12)20-24-18(5,6)19(7,8)25-20;9-7-4-5-6(11-7)2-1-3-10-8(5)12;9-8-4-5-6(10-8)2-1-3-7(5)11-12;9-8-4-5-6(10-8)2-1-3-7(5)11/h5,7-8,11,24H,6,9-10H2,1-4H3,(H,22,27)(H,25,26);9-11H,1-8H3,(H,22,23);4,11H,1-3H2,(H,10,12);4,10,12H,1-3H2;4,10H,1-3H2
• InChIKey: GRCVYASDPOFRCJ-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 265.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1376.94
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?

The IUPAC name of 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine (CID 158340662) is 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine.

What is the SMILES notation for 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?

The canonical SMILES for 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine is Cc1nc2cccc(-c3cc4c([nH]3)CCCNC4=O)c2nc1NC(C)(C)C.Cc1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2nc1NC(C)(C)C.O=C1CCCc2[nH]c(Br)cc21.O=C1NCCCc2[nH]c(Br)cc21.ON=C1CCCc2[nH]c(Br)cc21.

What is the InChIKey of 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?

The InChIKey is GRCVYASDPOFRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.C19H28BN3O2.2C8H9BrN2O.C8H8BrNO/c1-12-19(26-21(2,3)4)25-18-13(7-5-8-16(18)23-12)17-11-14-15(24-17)9-6-10-22-20(14)27;1-12-16(23-17(2,3)4)22-15-13(10-9-11-14(15)21-12)20-24-18(5,6)19(7,8)25-20;9-7-4-5-6(11-7)2-1-3-10-8(5)12;9-8-4-5-6(10-8)2-1-3-7(5)11-12;9-8-4-5-6(10-8)2-1-3-7(5)11/h5,7-8,11,24H,6,9-10H2,1-4H3,(H,22,27)(H,25,26);9-11H,1-8H3,(H,22,23);4,11H,1-3H2,(H,10,12);4,10,12H,1-3H2;4,10H,1-3H2.

What are the key properties of 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?

2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine has a molecular weight of 1376.94 g/mol, XLogP of 13.31, 4 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1,5,6,7-tetrahydroindol-4-one;N-(2-bromo-1,5,6,7-tetrahydroindol-4-ylidene)hydroxylamine;2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one;N-tert-butyl-3-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine is sourced from PubChem (CID 158340662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).