1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one

C31H33N2O+ — CID 59207695

IUPAC1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one
SMILESCC(=O)CC1(C)/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)N(C)c2ccccc21
InChIInChI=1S/C31H33N2O/c1-21(34)20-31(4)24-14-9-10-15-25(24)32(5)28(31)17-11-16-27-30(2,3)29-23-13-8-7-12-22(23)18-19-26(29)33(27)6/h7-19H,20H2,1-6H3/q+1
InChIKeyCDPBOOUUMXICGI-UHFFFAOYSA-N
MW449.62 g/mol
LogP6.67
Rot. Bonds4

About 1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one

1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one (PubChem CID 59207695) has the molecular formula C31H33N2O+ and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one
PubChem CID59207695
Molecular FormulaC31H33N2O+
Molecular Weight449.62 g/mol
Exact Mass449.26
IUPAC Name1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one
SMILESCC(=O)CC1(C)/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)N(C)c2ccccc21
InChIInChI=1S/C31H33N2O/c1-21(34)20-31(4)24-14-9-10-15-25(24)32(5)28(31)17-11-16-27-30(2,3)29-23-13-8-7-12-22(23)18-19-26(29)33(27)6/h7-19H,20H2,1-6H3/q+1
InChIKeyCDPBOOUUMXICGI-UHFFFAOYSA-N
XLogP6.67
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid
CID 177475428
1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 58747407
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
7-[(2E)-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]heptan-2-one
CID 156714527
(2E)-5-[1-[(2E)-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-1-(2-methylprop-2-enyl)-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59237579
1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 76785085
(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755
2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide
CID 161148865
2-[(E,3E)-3-(3-cyclohex-2-en-1-yl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 59207676
1-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]ethanone
CID 139526451
2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium
CID 76584386
2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20659161

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one?
The IUPAC name of 1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one (CID 59207695) is 1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one?
The canonical SMILES for 1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one is CC(=O)CC1(C)/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)N(C)c2ccccc21.
What is the InChIKey of 1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one?
The InChIKey is CDPBOOUUMXICGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N2O/c1-21(34)20-31(4)24-14-9-10-15-25(24)32(5)28(31)17-11-16-27-30(2,3)29-23-13-8-7-12-22(23)18-19-26(29)33(27)6/h7-19H,20H2,1-6H3/q+1.
What are the key properties of 1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one?
1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one has a molecular weight of 449.62 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one is sourced from PubChem (CID 59207695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).