4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate

C37H36N2O3-2 — CID 140604004

IUPAC4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate
SMILESCN1/C(=C\C2C(=O)C([O-])C(/C=C3\N(C)c4ccc5ccccc5c4C3(C)C)C2[O-])C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C37H36N2O3/c1-36(2)29(38(5)27-17-15-21-11-7-9-13-23(21)31(27)36)19-25-33(40)26(35(42)34(25)41)20-30-37(3,4)32-24-14-10-8-12-22(24)16-18-28(32)39(30)6/h7-20,25-26,33-34H,1-6H3/q-2/b29-19-,30-20-
InChIKeyGNRKPFYAGSGPDA-NAZWXXJZSA-N
MW556.71 g/mol
LogP5.19
Rot. Bonds2

About 4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate

4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate (PubChem CID 140604004) has the molecular formula C37H36N2O3-2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate.

Molecular Properties

Compound Name4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate
PubChem CID140604004
Molecular FormulaC37H36N2O3-2
Molecular Weight556.71 g/mol
Exact Mass556.27
IUPAC Name4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate
SMILESCN1/C(=C\C2C(=O)C([O-])C(/C=C3\N(C)c4ccc5ccccc5c4C3(C)C)C2[O-])C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C37H36N2O3/c1-36(2)29(38(5)27-17-15-21-11-7-9-13-23(21)31(27)36)19-25-33(40)26(35(42)34(25)41)20-30-37(3,4)32-24-14-10-8-12-22(24)16-18-28(32)39(30)6/h7-20,25-26,33-34H,1-6H3/q-2/b29-19-,30-20-
InChIKeyGNRKPFYAGSGPDA-NAZWXXJZSA-N
XLogP5.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate?
The IUPAC name of 4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate (CID 140604004) is 4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate.
What is the SMILES notation for 4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate?
The canonical SMILES for 4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate is CN1/C(=C\C2C(=O)C([O-])C(/C=C3\N(C)c4ccc5ccccc5c4C3(C)C)C2[O-])C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate?
The InChIKey is GNRKPFYAGSGPDA-NAZWXXJZSA-N. The full InChI is InChI=1S/C37H36N2O3/c1-36(2)29(38(5)27-17-15-21-11-7-9-13-23(21)31(27)36)19-25-33(40)26(35(42)34(25)41)20-30-37(3,4)32-24-14-10-8-12-22(24)16-18-28(32)39(30)6/h7-20,25-26,33-34H,1-6H3/q-2/b29-19-,30-20-.
What are the key properties of 4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate?
4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate has a molecular weight of 556.71 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate is sourced from PubChem (CID 140604004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).