3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

C52H40Cl4N6O5 — CID 159350608

IUPAC3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c(Cl)[nH]c3ccccc23)=C1c1c[nH]c2ccccc12.O=C1NC(=O)C(c2c(Cl)n(C3C=C[C@H](Cl)CC3)c3ccccc23)=C1c1c[nH]c2ccccc12.O[C@@H]1C=C[C@H](Cl)CC1
InChIInChI=1S/C26H19Cl2N3O2.C20H12ClN3O2.C6H9ClO/c27-14-9-11-15(12-10-14)31-20-8-4-2-6-17(20)21(24(31)28)23-22(25(32)30-26(23)33)18-13-29-19-7-3-1-5-16(18)19;21-18-15(11-6-2-4-8-14(11)23-18)17-16(19(25)24-20(17)26)12-9-22-13-7-3-1-5-10(12)13;7-5-1-3-6(8)4-2-5/h1-9,11,13-15,29H,10,12H2,(H,30,32,33);1-9,22-23H,(H,24,25,26);1,3,5-6,8H,2,4H2/t14-,15?;;5-,6+/m0.0/s1
InChIKeyLHGWMZBMLNFSKV-XREINPKYSA-N
MW970.74 g/mol
LogP11.02
Rot. Bonds5

About 3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 159350608) has the molecular formula C52H40Cl4N6O5 and a molecular weight of 970.74 g/mol. Its IUPAC name is 3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID159350608
Molecular FormulaC52H40Cl4N6O5
Molecular Weight970.74 g/mol
Exact Mass968.18
IUPAC Name3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c(Cl)[nH]c3ccccc23)=C1c1c[nH]c2ccccc12.O=C1NC(=O)C(c2c(Cl)n(C3C=C[C@H](Cl)CC3)c3ccccc23)=C1c1c[nH]c2ccccc12.O[C@@H]1C=C[C@H](Cl)CC1
InChIInChI=1S/C26H19Cl2N3O2.C20H12ClN3O2.C6H9ClO/c27-14-9-11-15(12-10-14)31-20-8-4-2-6-17(20)21(24(31)28)23-22(25(32)30-26(23)33)18-13-29-19-7-3-1-5-16(18)19;21-18-15(11-6-2-4-8-14(11)23-18)17-16(19(25)24-20(17)26)12-9-22-13-7-3-1-5-10(12)13;7-5-1-3-6(8)4-2-5/h1-9,11,13-15,29H,10,12H2,(H,30,32,33);1-9,22-23H,(H,24,25,26);1,3,5-6,8H,2,4H2/t14-,15?;;5-,6+/m0.0/s1
InChIKeyLHGWMZBMLNFSKV-XREINPKYSA-N
XLogP11.02
TPSA164.87 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.74
LogP ≤ 511.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 159350608) is 3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2c(Cl)[nH]c3ccccc23)=C1c1c[nH]c2ccccc12.O=C1NC(=O)C(c2c(Cl)n(C3C=C[C@H](Cl)CC3)c3ccccc23)=C1c1c[nH]c2ccccc12.O[C@@H]1C=C[C@H](Cl)CC1.
What is the InChIKey of 3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is LHGWMZBMLNFSKV-XREINPKYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O2.C20H12ClN3O2.C6H9ClO/c27-14-9-11-15(12-10-14)31-20-8-4-2-6-17(20)21(24(31)28)23-22(25(32)30-26(23)33)18-13-29-19-7-3-1-5-16(18)19;21-18-15(11-6-2-4-8-14(11)23-18)17-16(19(25)24-20(17)26)12-9-22-13-7-3-1-5-10(12)13;7-5-1-3-6(8)4-2-5/h1-9,11,13-15,29H,10,12H2,(H,30,32,33);1-9,22-23H,(H,24,25,26);1,3,5-6,8H,2,4H2/t14-,15?;;5-,6+/m0.0/s1.
What are the key properties of 3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 970.74 g/mol, XLogP of 11.02, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-1-[(4R)-4-chlorocyclohex-2-en-1-yl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4R)-4-chlorocyclohex-2-en-1-ol;3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 159350608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).