3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione

C22H21NO3 — CID 59870170

IUPAC3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCN1C(=Cc2c(O)c(=O)c2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C22H21NO3/c1-4-11-23-16-10-9-13-7-5-6-8-14(13)18(16)22(2,3)17(23)12-15-19(24)21(26)20(15)25/h5-10,12,24H,4,11H2,1-3H3
InChIKeyHHCQCZFRNFWNSC-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.69
Rot. Bonds3

About 3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione

3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 59870170) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID59870170
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCCCN1C(=Cc2c(O)c(=O)c2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C22H21NO3/c1-4-11-23-16-10-9-13-7-5-6-8-14(13)18(16)22(2,3)17(23)12-15-19(24)21(26)20(15)25/h5-10,12,24H,4,11H2,1-3H3
InChIKeyHHCQCZFRNFWNSC-UHFFFAOYSA-N
XLogP3.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.69
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-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 59870170) is 3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is CCCN1C(=Cc2c(O)c(=O)c2=O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is HHCQCZFRNFWNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-4-11-23-16-10-9-13-7-5-6-8-14(13)18(16)22(2,3)17(23)12-15-19(24)21(26)20(15)25/h5-10,12,24H,4,11H2,1-3H3.
What are the key properties of 3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 347.41 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59870170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).