2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate — IUPAC name, SMILES, InChIKey & properties

Name: 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate

2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate (PubChem CID 157433181) has the molecular formula C102H75Br4N15O8 and a molecular weight of 1958.43 g/mol. Its IUPAC name is 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate.

Molecular Properties

Compound Name	2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate
PubChem CID	157433181
Molecular Formula	C102H75Br4N15O8
Molecular Weight	1958.43 g/mol
Exact Mass	1953.27
IUPAC Name	2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate
SMILES	Brc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1.CC(C)(C)OC(=O)C[C@H](N)C(=O)Cc1ccc2c3ccccc3c3cc(-c4c[nH]c5ccc(Br)cc45)[nH]c3c2c1.NCC(=O)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.O=[N+]([O-])c1cccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2cccc([N+](=O)[O-])c2)c1
InChI	InChI=1S/C33H30BrN3O3.C25H18BrN5O.C23H14BrN5O4.C21H13BrN2/c1-33(2,3)40-31(39)16-27(35)30(38)13-18-8-10-22-20-6-4-5-7-21(20)25-15-29(37-32(25)24(22)12-18)26-17-36-28-11-9-19(34)14-23(26)28;26-13-5-8-21-18(9-13)20(12-28-21)25-30-23-17-4-2-1-3-15(17)16-7-6-14(29-22(32)11-27)10-19(16)24(23)31-25;24-15-7-8-20-18(11-15)19(12-25-20)23-26-21(13-3-1-5-16(9-13)28(30)31)22(27-23)14-4-2-6-17(10-14)29(32)33;22-14-11-9-13(10-12-14)21-23-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(19)24-21/h4-12,14-15,17,27,36-37H,13,16,35H2,1-3H3;1-10,12,28H,11,27H2,(H,29,32)(H,30,31);1-12,25H,(H,26,27);1-12H,(H,23,24)/t27-;;;/m0.../s1
InChIKey	BQUDOCUVZAFSTN-NWFGNCPBSA-N
XLogP	26.00
TPSA	359.99 Å²
H-Bond Donors	10
H-Bond Acceptors	13
Rotatable Bonds	15
Heavy Atoms	129
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1958.43
LogP ≤ 5	26.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imidazole_A(19)', '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'}

Analyze 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate?

The IUPAC name of 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate (CID 157433181) is 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate.

What is the SMILES notation for 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate?

The canonical SMILES for 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate is Brc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1.CC(C)(C)OC(=O)C[C@H](N)C(=O)Cc1ccc2c3ccccc3c3cc(-c4c[nH]c5ccc(Br)cc45)[nH]c3c2c1.NCC(=O)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.O=[N+]([O-])c1cccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate?

The InChIKey is BQUDOCUVZAFSTN-NWFGNCPBSA-N. The full InChI is InChI=1S/C33H30BrN3O3.C25H18BrN5O.C23H14BrN5O4.C21H13BrN2/c1-33(2,3)40-31(39)16-27(35)30(38)13-18-8-10-22-20-6-4-5-7-21(20)25-15-29(37-32(25)24(22)12-18)26-17-36-28-11-9-19(34)14-23(26)28;26-13-5-8-21-18(9-13)20(12-28-21)25-30-23-17-4-2-1-3-15(17)16-7-6-14(29-22(32)11-27)10-19(16)24(23)31-25;24-15-7-8-20-18(11-15)19(12-25-20)23-26-21(13-3-1-5-16(9-13)28(30)31)22(27-23)14-4-2-6-17(10-14)29(32)33;22-14-11-9-13(10-12-14)21-23-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(19)24-21/h4-12,14-15,17,27,36-37H,13,16,35H2,1-3H3;1-10,12,28H,11,27H2,(H,29,32)(H,30,31);1-12,25H,(H,26,27);1-12H,(H,23,24)/t27-;;;/m0.../s1.

What are the key properties of 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate?

Where does this data come from?

All data for 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide;3-[4,5-bis(3-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;2-(4-bromophenyl)-1H-phenanthro[9,10-d]imidazole;tert-butyl (3S)-3-amino-5-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[10,9-b]pyrrol-10-yl]-4-oxopentanoate is sourced from PubChem (CID 157433181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).