2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole

C99H61Br2N15O7 — CID 157319711

About 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole

2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole (PubChem CID 157319711) has the molecular formula C99H61Br2N15O7 and a molecular weight of 1732.48 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

• Compound Name: 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole
• PubChem CID: 157319711
• Molecular Formula: C99H61Br2N15O7
• Molecular Weight: 1732.48 g/mol
• Exact Mass: 1729.32
• IUPAC Name: 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole
• SMILES: O=C(O)c1ccccc1C(=O)Nc1ccc2c3ccccc3c3nc(-c4c[nH]c5ccc(Br)cc45)[nH]c3c2c1.O=[N+]([O-])c1ccc2c(c1)C1N=C(c3c[nH]c4ccc(Br)cc34)NC1c1cc([N+](=O)[O-])ccc1-2.[C-]#[N+]c1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1.c1ccc2c(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c[nH]c2c1
• InChI: InChI=1S/C31H19BrN4O3.C23H14BrN5O4.C23H15N3.C22H13N3/c32-16-9-12-26-23(13-16)25(15-33-26)29-35-27-20-6-2-1-5-18(20)19-11-10-17(14-24(19)28(27)36-29)34-30(37)21-7-3-4-8-22(21)31(38)39;24-11-1-6-20-16(7-11)19(10-25-20)23-26-21-17-8-12(28(30)31)2-4-14(17)15-5-3-13(29(32)33)9-18(15)22(21)27-23;1-3-10-17-14(7-1)15-8-2-4-11-18(15)22-21(17)25-23(26-22)19-13-24-20-12-6-5-9-16(19)20;1-23-15-8-6-7-14(13-15)22-24-20-18-11-4-2-9-16(18)17-10-3-5-12-19(17)21(20)25-22/h1-15,33H,(H,34,37)(H,35,36)(H,38,39);1-10,21-22,25H,(H,26,27);1-13,24H,(H,25,26);2-13H,(H,24,25)
• InChIKey: BEABDOISGPUYQO-UHFFFAOYSA-N
• XLogP: 25.39
• TPSA: 314.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1732.48
LogP ≤ 5	25.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole?

The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole (CID 157319711) is 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole.

What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole?

The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole is O=C(O)c1ccccc1C(=O)Nc1ccc2c3ccccc3c3nc(-c4c[nH]c5ccc(Br)cc45)[nH]c3c2c1.O=[N+]([O-])c1ccc2c(c1)C1N=C(c3c[nH]c4ccc(Br)cc34)NC1c1cc([N+](=O)[O-])ccc1-2.[C-]#[N+]c1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1.c1ccc2c(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c[nH]c2c1.

What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole?

The InChIKey is BEABDOISGPUYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrN4O3.C23H14BrN5O4.C23H15N3.C22H13N3/c32-16-9-12-26-23(13-16)25(15-33-26)29-35-27-20-6-2-1-5-18(20)19-11-10-17(14-24(19)28(27)36-29)34-30(37)21-7-3-4-8-22(21)31(38)39;24-11-1-6-20-16(7-11)19(10-25-20)23-26-21-17-8-12(28(30)31)2-4-14(17)15-5-3-13(29(32)33)9-18(15)22(21)27-23;1-3-10-17-14(7-1)15-8-2-4-11-18(15)22-21(17)25-23(26-22)19-13-24-20-12-6-5-9-16(19)20;1-23-15-8-6-7-14(13-15)22-24-20-18-11-4-2-9-16(18)17-10-3-5-12-19(17)21(20)25-22/h1-15,33H,(H,34,37)(H,35,36)(H,38,39);1-10,21-22,25H,(H,26,27);1-13,24H,(H,25,26);2-13H,(H,24,25).

What are the key properties of 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole?

2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole has a molecular weight of 1732.48 g/mol, XLogP of 25.39, 9 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1H-indol-3-yl)-5,10-dinitro-3a,11b-dihydro-1H-phenanthro[9,10-d]imidazole;2-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 157319711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).