3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol

C38H44N3O2+ — CID 154597388

IUPAC3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol
SMILESCn1c2ccccc2c2c3c(ccc21)[N+](CCCO)=C(/C=C/C=C/C=C1/N(CCCO)c2ccccc2C1(C)C)C3(C)C
InChIInChI=1S/C38H44N3O2/c1-37(2)28-16-10-12-18-30(28)40(23-13-25-42)33(37)19-7-6-8-20-34-38(3,4)36-32(41(34)24-14-26-43)22-21-31-35(36)27-15-9-11-17-29(27)39(31)5/h6-12,15-22,42-43H,13-14,23-26H2,1-5H3/q+1
InChIKeyPLAIAJXIHUGCND-UHFFFAOYSA-N
MW574.79 g/mol
LogP7.27
Rot. Bonds9

About 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol

3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol (PubChem CID 154597388) has the molecular formula C38H44N3O2+ and a molecular weight of 574.79 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol
PubChem CID154597388
Molecular FormulaC38H44N3O2+
Molecular Weight574.79 g/mol
Exact Mass574.34
IUPAC Name3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol
SMILESCn1c2ccccc2c2c3c(ccc21)[N+](CCCO)=C(/C=C/C=C/C=C1/N(CCCO)c2ccccc2C1(C)C)C3(C)C
InChIInChI=1S/C38H44N3O2/c1-37(2)28-16-10-12-18-30(28)40(23-13-25-42)33(37)19-7-6-8-20-34-38(3,4)36-32(41(34)24-14-26-43)22-21-31-35(36)27-15-9-11-17-29(27)39(31)5/h6-12,15-22,42-43H,13-14,23-26H2,1-5H3/q+1
InChIKeyPLAIAJXIHUGCND-UHFFFAOYSA-N
XLogP7.27
TPSA51.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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9H-Carbazole-9-ethanol, alpha-((diethylamino)methyl)-
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1-Carbazol-9-yl-3-dimethylamino-propan-2-ol
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2-[(4-Carbazol-9-yl-but-2-ynyl)-(2-hydroxy-ethyl)-amino]-ethanol
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CID 355157
{4-benzyl-1-[(1,2-dimethyl-1H-indol-3-yl)methyl]piperidin-4-yl}methanol
CID 16191877
1,4-Di(carbazol-9-yl)butane-2,3-diol
CID 70688511
4-(9H-carbazol-9-yl)butan-1-ol
CID 43509865
3,6-Ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-ethylcarbazol-3-yl]carbazole
CID 99652784
(2S)-1-carbazol-9-yl-3-(dimethylamino)propan-2-ol
CID 726398
(2R)-1-carbazol-9-yl-3-(dimethylamino)propan-2-ol
CID 1827909

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol?
The IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol (CID 154597388) is 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol?
The canonical SMILES for 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol is Cn1c2ccccc2c2c3c(ccc21)[N+](CCCO)=C(/C=C/C=C/C=C1/N(CCCO)c2ccccc2C1(C)C)C3(C)C.
What is the InChIKey of 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol?
The InChIKey is PLAIAJXIHUGCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N3O2/c1-37(2)28-16-10-12-18-30(28)40(23-13-25-42)33(37)19-7-6-8-20-34-38(3,4)36-32(41(34)24-14-26-43)22-21-31-35(36)27-15-9-11-17-29(27)39(31)5/h6-12,15-22,42-43H,13-14,23-26H2,1-5H3/q+1.
What are the key properties of 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol?
3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol has a molecular weight of 574.79 g/mol, XLogP of 7.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol is sourced from PubChem (CID 154597388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).