1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine

C33H24BrN5 — CID 143655545

IUPAC1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine
SMILESCc1[nH]c2ccccc2c1-c1nc2c([nH]1)C1C=C(/N=C/c3c[nH]c4ccc(Br)cc34)C=CC1c1ccccc1-2
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/h2-17,23,27,36-37H,1H3,(H,38,39)/b35-16+
InChIKeyULGCHPKHXILPFK-QNVXDBMFSA-N
MW570.49 g/mol
LogP8.53
Rot. Bonds3

About 1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine

1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine (PubChem CID 143655545) has the molecular formula C33H24BrN5 and a molecular weight of 570.49 g/mol. Its IUPAC name is 1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine.

Molecular Properties

Compound Name1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine
PubChem CID143655545
Molecular FormulaC33H24BrN5
Molecular Weight570.49 g/mol
Exact Mass569.12
IUPAC Name1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine
SMILESCc1[nH]c2ccccc2c1-c1nc2c([nH]1)C1C=C(/N=C/c3c[nH]c4ccc(Br)cc34)C=CC1c1ccccc1-2
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/h2-17,23,27,36-37H,1H3,(H,38,39)/b35-16+
InChIKeyULGCHPKHXILPFK-QNVXDBMFSA-N
XLogP8.53
TPSA72.62 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine?
The IUPAC name of 1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine (CID 143655545) is 1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine.
What is the SMILES notation for 1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine?
The canonical SMILES for 1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine is Cc1[nH]c2ccccc2c1-c1nc2c([nH]1)C1C=C(/N=C/c3c[nH]c4ccc(Br)cc34)C=CC1c1ccccc1-2.
What is the InChIKey of 1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine?
The InChIKey is ULGCHPKHXILPFK-QNVXDBMFSA-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/h2-17,23,27,36-37H,1H3,(H,38,39)/b35-16+.
What are the key properties of 1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine?
1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine has a molecular weight of 570.49 g/mol, XLogP of 8.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-indol-3-yl)-N-[2-(2-methyl-1H-indol-3-yl)-3b,7a-dihydro-3H-phenanthro[9,10-d]imidazol-5-yl]methanimine is sourced from PubChem (CID 143655545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).