N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine

C33H24BrN5 — CID 58882318

IUPACN-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine
SMILESCc1[nH]c2ccccc2c1-c1nc2c3cc(NCc4c[nH]c5ccc(Br)cc45)ccc3c3ccccc3c2[nH]1
InChIInChI=1S/C33H24BrN5/c1-18-30(25-8-4-5-9-29(25)37-18)33-38-31-24-7-3-2-6-22(24)23-12-11-21(15-27(23)32(31)39-33)35-16-19-17-36-28-13-10-20(34)14-26(19)28/h2-15,17,35-37H,16H2,1H3,(H,38,39)
InChIKeyZHMREFDHFDIBGE-UHFFFAOYSA-N
MW570.49 g/mol
LogP9.18
Rot. Bonds4

About N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine

N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine (PubChem CID 58882318) has the molecular formula C33H24BrN5 and a molecular weight of 570.49 g/mol. Its IUPAC name is N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine.

Molecular Properties

Compound NameN-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine
PubChem CID58882318
Molecular FormulaC33H24BrN5
Molecular Weight570.49 g/mol
Exact Mass569.12
IUPAC NameN-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine
SMILESCc1[nH]c2ccccc2c1-c1nc2c3cc(NCc4c[nH]c5ccc(Br)cc45)ccc3c3ccccc3c2[nH]1
InChIInChI=1S/C33H24BrN5/c1-18-30(25-8-4-5-9-29(25)37-18)33-38-31-24-7-3-2-6-22(24)23-12-11-21(15-27(23)32(31)39-33)35-16-19-17-36-28-13-10-20(34)14-26(19)28/h2-15,17,35-37H,16H2,1H3,(H,38,39)
InChIKeyZHMREFDHFDIBGE-UHFFFAOYSA-N
XLogP9.18
TPSA72.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 59.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine?
The IUPAC name of N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine (CID 58882318) is N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine.
What is the SMILES notation for N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine?
The canonical SMILES for N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine is Cc1[nH]c2ccccc2c1-c1nc2c3cc(NCc4c[nH]c5ccc(Br)cc45)ccc3c3ccccc3c2[nH]1.
What is the InChIKey of N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine?
The InChIKey is ZHMREFDHFDIBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BrN5/c1-18-30(25-8-4-5-9-29(25)37-18)33-38-31-24-7-3-2-6-22(24)23-12-11-21(15-27(23)32(31)39-33)35-16-19-17-36-28-13-10-20(34)14-26(19)28/h2-15,17,35-37H,16H2,1H3,(H,38,39).
What are the key properties of N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine?
N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine has a molecular weight of 570.49 g/mol, XLogP of 9.18, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine is sourced from PubChem (CID 58882318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).