3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione

C21H19NO3 — CID 22183094

IUPAC3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCN1/C(=C\c2c(O)c(=O)c2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C21H19NO3/c1-4-22-15-10-9-12-7-5-6-8-13(12)17(15)21(2,3)16(22)11-14-18(23)20(25)19(14)24/h5-11,23H,4H2,1-3H3/b16-11-
InChIKeyQNLDCXRBGBKJDT-WJDWOHSUSA-N
MW333.39 g/mol
LogP3.30
Rot. Bonds2

About 3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione

3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 22183094) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID22183094
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCN1/C(=C\c2c(O)c(=O)c2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C21H19NO3/c1-4-22-15-10-9-12-7-5-6-8-13(12)17(15)21(2,3)16(22)11-14-18(23)20(25)19(14)24/h5-11,23H,4H2,1-3H3/b16-11-
InChIKeyQNLDCXRBGBKJDT-WJDWOHSUSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 22183094) is 3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is CCN1/C(=C\c2c(O)c(=O)c2=O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is QNLDCXRBGBKJDT-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H19NO3/c1-4-22-15-10-9-12-7-5-6-8-13(12)17(15)21(2,3)16(22)11-14-18(23)20(25)19(14)24/h5-11,23H,4H2,1-3H3/b16-11-.
What are the key properties of 3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 333.39 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22183094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).