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

C23H23NO3 — CID 101353828

IUPAC3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCCN1/C(=C/c2c(O)c(=O)c2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C23H23NO3/c1-4-5-12-24-17-11-10-14-8-6-7-9-15(14)19(17)23(2,3)18(24)13-16-20(25)22(27)21(16)26/h6-11,13,25H,4-5,12H2,1-3H3/b18-13+
InChIKeyYNUYFDHITSOBEM-QGOAFFKASA-N
MW361.44 g/mol
LogP4.08
Rot. Bonds4

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

3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 101353828) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID101353828
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCCN1/C(=C/c2c(O)c(=O)c2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C23H23NO3/c1-4-5-12-24-17-11-10-14-8-6-7-9-15(14)19(17)23(2,3)18(24)13-16-20(25)22(27)21(16)26/h6-11,13,25H,4-5,12H2,1-3H3/b18-13+
InChIKeyYNUYFDHITSOBEM-QGOAFFKASA-N
XLogP4.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.08
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-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 101353828) is 3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is CCCCN1/C(=C/c2c(O)c(=O)c2=O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is YNUYFDHITSOBEM-QGOAFFKASA-N. The full InChI is InChI=1S/C23H23NO3/c1-4-5-12-24-17-11-10-14-8-6-7-9-15(14)19(17)23(2,3)18(24)13-16-20(25)22(27)21(16)26/h6-11,13,25H,4-5,12H2,1-3H3/b18-13+.
What are the key properties of 3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 361.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101353828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).