1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine

C23H25FN2O2S — CID 143527668

IUPAC1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine
SMILESC=CSC(=C)Cn1c(C)c(C=O)c2cc(O)ccc21.CNCc1ccccc1F
InChIInChI=1S/C15H15NO2S.C8H10FN/c1-4-19-10(2)8-16-11(3)14(9-17)13-7-12(18)5-6-15(13)16;1-10-6-7-4-2-3-5-8(7)9/h4-7,9,18H,1-2,8H2,3H3;2-5,10H,6H2,1H3
InChIKeyKMUBTVOFSZNFCP-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.40
Rot. Bonds7

About 1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine

1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine (PubChem CID 143527668) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine
PubChem CID143527668
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC Name1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine
SMILESC=CSC(=C)Cn1c(C)c(C=O)c2cc(O)ccc21.CNCc1ccccc1F
InChIInChI=1S/C15H15NO2S.C8H10FN/c1-4-19-10(2)8-16-11(3)14(9-17)13-7-12(18)5-6-15(13)16;1-10-6-7-4-2-3-5-8(7)9/h4-7,9,18H,1-2,8H2,3H3;2-5,10H,6H2,1H3
InChIKeyKMUBTVOFSZNFCP-UHFFFAOYSA-N
XLogP5.40
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-hydroxy-2-methylindole-3-carbaldehyde
CID 99991157
1-benzyl-2-methyl-5-phenylmethoxyindole-3-carbaldehyde
CID 99991385
N-(2,5-dichlorophenyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 4201665
N-[(2-fluorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497642
N,N-diethyl-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 802955
N-(2,4-dimethylphenyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 802610
2-[5-fluoro-3-[[1-[(2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
CID 52919156
1-benzyl-5-hydroxy-2-methylindole-3-carboxamide
CID 3843286
2-fluoro-4-hydroxy-N-[2-(methylaminomethyl)phenyl]benzamide
CID 107677077
1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
CID 879291
1-(2-fluorophenyl)-3-(methylamino)propan-2-ol
CID 64989565
2-[1-(2,6-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 71419570

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine (CID 143527668) is 1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine is C=CSC(=C)Cn1c(C)c(C=O)c2cc(O)ccc21.CNCc1ccccc1F.
What is the InChIKey of 1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine?
The InChIKey is KMUBTVOFSZNFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S.C8H10FN/c1-4-19-10(2)8-16-11(3)14(9-17)13-7-12(18)5-6-15(13)16;1-10-6-7-4-2-3-5-8(7)9/h4-7,9,18H,1-2,8H2,3H3;2-5,10H,6H2,1H3.
What are the key properties of 1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine?
1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine has a molecular weight of 412.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenylsulfanylprop-2-enyl)-5-hydroxy-2-methylindole-3-carbaldehyde;1-(2-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 143527668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).