5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol

C28H30NO2+ — CID 138108643

IUPAC5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol
SMILESCCC[N+]1=C(C=CC2=C3Oc4cc(O)ccc4C=C3CCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C28H29NO2/c1-4-16-29-24-11-6-5-10-23(24)28(2,3)26(29)15-13-19-8-7-9-21-17-20-12-14-22(30)18-25(20)31-27(19)21/h5-6,10-15,17-18H,4,7-9,16H2,1-3H3/p+1
InChIKeyHGOKPWZDARYEFY-UHFFFAOYSA-O
MW412.55 g/mol
LogP6.65
Rot. Bonds4

About 5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol

5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol (PubChem CID 138108643) has the molecular formula C28H30NO2+ and a molecular weight of 412.55 g/mol. Its IUPAC name is 5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol.

Molecular Properties

Compound Name5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol
PubChem CID138108643
Molecular FormulaC28H30NO2+
Molecular Weight412.55 g/mol
Exact Mass412.23
IUPAC Name5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol
SMILESCCC[N+]1=C(C=CC2=C3Oc4cc(O)ccc4C=C3CCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C28H29NO2/c1-4-16-29-24-11-6-5-10-23(24)28(2,3)26(29)15-13-19-8-7-9-21-17-20-12-14-22(30)18-25(20)31-27(19)21/h5-6,10-15,17-18H,4,7-9,16H2,1-3H3/p+1
InChIKeyHGOKPWZDARYEFY-UHFFFAOYSA-O
XLogP6.65
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol with MolForge

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Related Compounds

1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
CID 71569880
1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium
CID 138751208
[4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate
CID 171318919
2-[2-[2-chloro-3-[1-(3,3-dimethyl-1H-indol-2-ylidene)pentan-2-ylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindol-1-ium
CID 118383992
4-[2-[2-[2-chloro-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 76584105
3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]propan-1-ol
CID 157205131
N-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N,2-dimethylpropanamide
CID 164936691
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262
2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid
CID 59070820
2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate
CID 175987458
N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride
CID 159476453
(2E)-2-[(2E)-2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole perchlorate
CID 171129871

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol?
The IUPAC name of 5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol (CID 138108643) is 5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol.
What is the SMILES notation for 5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol?
The canonical SMILES for 5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol is CCC[N+]1=C(C=CC2=C3Oc4cc(O)ccc4C=C3CCC2)C(C)(C)c2ccccc21.
What is the InChIKey of 5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol?
The InChIKey is HGOKPWZDARYEFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29NO2/c1-4-16-29-24-11-6-5-10-23(24)28(2,3)26(29)15-13-19-8-7-9-21-17-20-12-14-22(30)18-25(20)31-27(19)21/h5-6,10-15,17-18H,4,7-9,16H2,1-3H3/p+1.
What are the key properties of 5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol?
5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol has a molecular weight of 412.55 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol is sourced from PubChem (CID 138108643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).