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

C32H22BrN5 — CID 58882267

IUPACN-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine
SMILESBrc1ccc2[nH]cc(CNc3ccc4c(c3)c3ccccc3c3nc(-c5c[nH]c6ccccc56)[nH]c43)c2c1
InChIInChI=1S/C32H22BrN5/c33-19-9-12-29-25(13-19)18(16-35-29)15-34-20-10-11-24-26(14-20)21-5-1-2-7-23(21)30-31(24)38-32(37-30)27-17-36-28-8-4-3-6-22(27)28/h1-14,16-17,34-36H,15H2,(H,37,38)
InChIKeyKYSOGIGDPORBFI-UHFFFAOYSA-N
MW556.47 g/mol
LogP8.87
Rot. Bonds4

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

N-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine (PubChem CID 58882267) has the molecular formula C32H22BrN5 and a molecular weight of 556.47 g/mol. Its IUPAC name is N-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine.

Molecular Properties

Compound NameN-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine
PubChem CID58882267
Molecular FormulaC32H22BrN5
Molecular Weight556.47 g/mol
Exact Mass555.11
IUPAC NameN-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine
SMILESBrc1ccc2[nH]cc(CNc3ccc4c(c3)c3ccccc3c3nc(-c5c[nH]c6ccccc56)[nH]c43)c2c1
InChIInChI=1S/C32H22BrN5/c33-19-9-12-29-25(13-19)18(16-35-29)15-34-20-10-11-24-26(14-20)21-5-1-2-7-23(21)30-31(24)38-32(37-30)27-17-36-28-8-4-3-6-22(27)28/h1-14,16-17,34-36H,15H2,(H,37,38)
InChIKeyKYSOGIGDPORBFI-UHFFFAOYSA-N
XLogP8.87
TPSA72.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 58.87
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-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine?
The IUPAC name of N-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine (CID 58882267) is N-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine.
What is the SMILES notation for N-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine?
The canonical SMILES for N-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine is Brc1ccc2[nH]cc(CNc3ccc4c(c3)c3ccccc3c3nc(-c5c[nH]c6ccccc56)[nH]c43)c2c1.
What is the InChIKey of N-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine?
The InChIKey is KYSOGIGDPORBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrN5/c33-19-9-12-29-25(13-19)18(16-35-29)15-34-20-10-11-24-26(14-20)21-5-1-2-7-23(21)30-31(24)38-32(37-30)27-17-36-28-8-4-3-6-22(27)28/h1-14,16-17,34-36H,15H2,(H,37,38).
What are the key properties of N-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine?
N-[(5-bromo-1H-indol-3-yl)methyl]-2-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine has a molecular weight of 556.47 g/mol, XLogP of 8.87, 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-(1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-amine is sourced from PubChem (CID 58882267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).