2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine

C32H21Br2N5 — CID 58882342

IUPAC2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine
SMILESBrc1ccc2[nH]cc(CNc3ccc4c(c3)c3ccccc3c3nc(-c5c[nH]c6ccc(Br)cc56)[nH]c43)c2c1
InChIInChI=1S/C32H21Br2N5/c33-18-5-9-28-24(11-18)17(15-36-28)14-35-20-7-8-23-25(13-20)21-3-1-2-4-22(21)30-31(23)39-32(38-30)27-16-37-29-10-6-19(34)12-26(27)29/h1-13,15-16,35-37H,14H2,(H,38,39)
InChIKeyMZELWMHFJJKUJH-UHFFFAOYSA-N
MW635.36 g/mol
LogP9.64
Rot. Bonds4

About 2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine

2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine (PubChem CID 58882342) has the molecular formula C32H21Br2N5 and a molecular weight of 635.36 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine
PubChem CID58882342
Molecular FormulaC32H21Br2N5
Molecular Weight635.36 g/mol
Exact Mass633.02
IUPAC Name2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine
SMILESBrc1ccc2[nH]cc(CNc3ccc4c(c3)c3ccccc3c3nc(-c5c[nH]c6ccc(Br)cc56)[nH]c43)c2c1
InChIInChI=1S/C32H21Br2N5/c33-18-5-9-28-24(11-18)17(15-36-28)14-35-20-7-8-23-25(13-20)21-3-1-2-4-22(21)30-31(23)39-32(38-30)27-16-37-29-10-6-19(34)12-26(27)29/h1-13,15-16,35-37H,14H2,(H,38,39)
InChIKeyMZELWMHFJJKUJH-UHFFFAOYSA-N
XLogP9.64
TPSA72.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.36
LogP ≤ 59.64
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 2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine (CID 58882342) is 2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine is Brc1ccc2[nH]cc(CNc3ccc4c(c3)c3ccccc3c3nc(-c5c[nH]c6ccc(Br)cc56)[nH]c43)c2c1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine?
The InChIKey is MZELWMHFJJKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Br2N5/c33-18-5-9-28-24(11-18)17(15-36-28)14-35-20-7-8-23-25(13-20)21-3-1-2-4-22(21)30-31(23)39-32(38-30)27-16-37-29-10-6-19(34)12-26(27)29/h1-13,15-16,35-37H,14H2,(H,38,39).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine?
2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine has a molecular weight of 635.36 g/mol, XLogP of 9.64, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-N-[(5-bromo-1H-indol-3-yl)methyl]-3H-phenanthro[9,10-d]imidazol-6-amine is sourced from PubChem (CID 58882342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).