ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol

C22H30N2O2S — CID 143779235

IUPACethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol
SMILESC/C=C(\C=C/NC)/C=C/c1c(C)n(CCSC(O)OCC)c2ccccc12
InChIInChI=1S/C22H30N2O2S/c1-5-18(13-14-23-4)11-12-19-17(3)24(15-16-27-22(25)26-6-2)21-10-8-7-9-20(19)21/h5,7-14,22-23,25H,6,15-16H2,1-4H3/b12-11+,14-13-,18-5-
InChIKeyZDMBSXFLWKRTLH-IVYPODKGSA-N
MW386.56 g/mol
LogP4.69
Rot. Bonds10

About ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol

ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol (PubChem CID 143779235) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol.

Molecular Properties

Compound Nameethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol
PubChem CID143779235
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Nameethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol
SMILESC/C=C(\C=C/NC)/C=C/c1c(C)n(CCSC(O)OCC)c2ccccc12
InChIInChI=1S/C22H30N2O2S/c1-5-18(13-14-23-4)11-12-19-17(3)24(15-16-27-22(25)26-6-2)21-10-8-7-9-20(19)21/h5,7-14,22-23,25H,6,15-16H2,1-4H3/b12-11+,14-13-,18-5-
InChIKeyZDMBSXFLWKRTLH-IVYPODKGSA-N
XLogP4.69
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
CID 170877439
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
1-ethyl-3-[2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-phenylindole
CID 54192979
N-methyl-2-[(E)-2-methyl-3-methylidene-5-[2-methyl-1-[2-[2-[2-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-yl]ethyldisulfanyl]ethyl]indol-3-yl]pent-4-en-2-yl]aniline
CID 143779322
2-(3-ethenyl-2-methylindol-1-yl)ethyl 2-methylprop-2-enoate
CID 163696593
1-(3-methoxypropyl)-2-methylindole-3-carbaldehyde
CID 59177546
(E)-1-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-6-phenylhex-1-en-3-one
CID 157329260
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylindole-1-carboxylate
CID 11360053
ethyl 2-tert-butyl-3-[(E)-3-oxobut-1-enyl]indole-1-carboxylate
CID 11088298
1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde
CID 6502483
N,N-diethyl-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 802955
1-(2-ethylsulfanylethyl)-2-methylindole-3-sulfonamide
CID 113474823

Frequently Asked Questions

What is the IUPAC name of ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol?
The IUPAC name of ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol (CID 143779235) is ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol.
What is the SMILES notation for ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol?
The canonical SMILES for ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol is C/C=C(\C=C/NC)/C=C/c1c(C)n(CCSC(O)OCC)c2ccccc12.
What is the InChIKey of ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol?
The InChIKey is ZDMBSXFLWKRTLH-IVYPODKGSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-5-18(13-14-23-4)11-12-19-17(3)24(15-16-27-22(25)26-6-2)21-10-8-7-9-20(19)21/h5,7-14,22-23,25H,6,15-16H2,1-4H3/b12-11+,14-13-,18-5-.
What are the key properties of ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol?
ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol has a molecular weight of 386.56 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[2-[2-methyl-3-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]indol-1-yl]ethylsulfanyl]methanol is sourced from PubChem (CID 143779235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).