2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione

C97H58BrN9O6 — CID 158338486

IUPAC2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione
SMILESCc1[nH]c2ccccc2c1C1=Nc2c(c3cc(N4C(=O)c5ccccc5C4=O)ccc3c3ccccc23)C1.O=C1c2ccccc2C(=O)N1c1ccc2c(c1)c1c(c3ccccc32)N=C(c2c[nH]c3ccc(Br)cc23)C1.O=C1c2ccccc2C(=O)N1c1ccc2c(c1)c1c(c3ccccc32)N=C(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C33H21N3O2.C32H18BrN3O2.C32H19N3O2/c1-18-30(25-12-6-7-13-28(25)34-18)29-17-27-26-16-19(36-32(37)23-10-4-5-11-24(23)33(36)38)14-15-21(26)20-8-2-3-9-22(20)31(27)35-29;33-17-9-12-28-25(13-17)27(16-34-28)29-15-26-24-14-18(36-31(37)22-7-3-4-8-23(22)32(36)38)10-11-20(24)19-5-1-2-6-21(19)30(26)35-29;36-31-23-10-3-4-11-24(23)32(37)35(31)18-13-14-20-19-7-1-2-9-22(19)30-26(25(20)15-18)16-29(34-30)27-17-33-28-12-6-5-8-21(27)28/h2-16,34H,17H2,1H3;1-14,16,34H,15H2;1-15,17,33H,16H2
InChIKeyGQWLKEBCKGZODU-UHFFFAOYSA-N
MW1525.49 g/mol
LogP21.93
Rot. Bonds6

About 2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione

2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione (PubChem CID 158338486) has the molecular formula C97H58BrN9O6 and a molecular weight of 1525.49 g/mol. Its IUPAC name is 2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione
PubChem CID158338486
Molecular FormulaC97H58BrN9O6
Molecular Weight1525.49 g/mol
Exact Mass1523.37
IUPAC Name2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione
SMILESCc1[nH]c2ccccc2c1C1=Nc2c(c3cc(N4C(=O)c5ccccc5C4=O)ccc3c3ccccc23)C1.O=C1c2ccccc2C(=O)N1c1ccc2c(c1)c1c(c3ccccc32)N=C(c2c[nH]c3ccc(Br)cc23)C1.O=C1c2ccccc2C(=O)N1c1ccc2c(c1)c1c(c3ccccc32)N=C(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C33H21N3O2.C32H18BrN3O2.C32H19N3O2/c1-18-30(25-12-6-7-13-28(25)34-18)29-17-27-26-16-19(36-32(37)23-10-4-5-11-24(23)33(36)38)14-15-21(26)20-8-2-3-9-22(20)31(27)35-29;33-17-9-12-28-25(13-17)27(16-34-28)29-15-26-24-14-18(36-31(37)22-7-3-4-8-23(22)32(36)38)10-11-20(24)19-5-1-2-6-21(19)30(26)35-29;36-31-23-10-3-4-11-24(23)32(37)35(31)18-13-14-20-19-7-1-2-9-22(19)30-26(25(20)15-18)16-29(34-30)27-17-33-28-12-6-5-8-21(27)28/h2-16,34H,17H2,1H3;1-14,16,34H,15H2;1-15,17,33H,16H2
InChIKeyGQWLKEBCKGZODU-UHFFFAOYSA-N
XLogP21.93
TPSA196.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001525.49
LogP ≤ 521.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione (CID 158338486) is 2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione is Cc1[nH]c2ccccc2c1C1=Nc2c(c3cc(N4C(=O)c5ccccc5C4=O)ccc3c3ccccc23)C1.O=C1c2ccccc2C(=O)N1c1ccc2c(c1)c1c(c3ccccc32)N=C(c2c[nH]c3ccc(Br)cc23)C1.O=C1c2ccccc2C(=O)N1c1ccc2c(c1)c1c(c3ccccc32)N=C(c2c[nH]c3ccccc23)C1.
What is the InChIKey of 2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione?
The InChIKey is GQWLKEBCKGZODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O2.C32H18BrN3O2.C32H19N3O2/c1-18-30(25-12-6-7-13-28(25)34-18)29-17-27-26-16-19(36-32(37)23-10-4-5-11-24(23)33(36)38)14-15-21(26)20-8-2-3-9-22(20)31(27)35-29;33-17-9-12-28-25(13-17)27(16-34-28)29-15-26-24-14-18(36-31(37)22-7-3-4-8-23(22)32(36)38)10-11-20(24)19-5-1-2-6-21(19)30(26)35-29;36-31-23-10-3-4-11-24(23)32(37)35(31)18-13-14-20-19-7-1-2-9-22(19)30-26(25(20)15-18)16-29(34-30)27-17-33-28-12-6-5-8-21(27)28/h2-16,34H,17H2,1H3;1-14,16,34H,15H2;1-15,17,33H,16H2.
What are the key properties of 2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione?
2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione has a molecular weight of 1525.49 g/mol, XLogP of 21.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 158338486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).