3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione

C25H22Br2N4O3 — CID 67768917

IUPAC3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)C(Br)C(O)Cc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C25H22Br2N4O3/c1-31(2)23(27)20(32)8-12-3-5-18-14(7-12)16(10-28-18)21-22(25(34)30-24(21)33)17-11-29-19-6-4-13(26)9-15(17)19/h3-7,9-11,20,23,28-29,32H,8H2,1-2H3,(H,30,33,34)
InChIKeyJTUDVVTWCMXOQT-UHFFFAOYSA-N
MW586.28 g/mol
LogP4.16
Rot. Bonds6

About 3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione

3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 67768917) has the molecular formula C25H22Br2N4O3 and a molecular weight of 586.28 g/mol. Its IUPAC name is 3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID67768917
Molecular FormulaC25H22Br2N4O3
Molecular Weight586.28 g/mol
Exact Mass584.01
IUPAC Name3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)C(Br)C(O)Cc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C25H22Br2N4O3/c1-31(2)23(27)20(32)8-12-3-5-18-14(7-12)16(10-28-18)21-22(25(34)30-24(21)33)17-11-29-19-6-4-13(26)9-15(17)19/h3-7,9-11,20,23,28-29,32H,8H2,1-2H3,(H,30,33,34)
InChIKeyJTUDVVTWCMXOQT-UHFFFAOYSA-N
XLogP4.16
TPSA101.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.28
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione (CID 67768917) is 3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione is CN(C)C(Br)C(O)Cc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1.
What is the InChIKey of 3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is JTUDVVTWCMXOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2N4O3/c1-31(2)23(27)20(32)8-12-3-5-18-14(7-12)16(10-28-18)21-22(25(34)30-24(21)33)17-11-29-19-6-4-13(26)9-15(17)19/h3-7,9-11,20,23,28-29,32H,8H2,1-2H3,(H,30,33,34).
What are the key properties of 3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione?
3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 586.28 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-bromo-3-(dimethylamino)-2-hydroxypropyl]-1H-indol-3-yl]-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67768917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).