2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde

C50H44F4N8O5 — CID 157098803

IUPAC2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde
SMILESCOc1cccc2[nH]cc(C=O)c12.N#CCc1c[nH]c2cccc(F)c12.NC(Cc1c[nH]c2cccc(F)c12)C(=O)O.NCCc1c[nH]c2cccc(F)c12.O=Cc1c[nH]c2cccc(F)c12
InChIInChI=1S/C11H11FN2O2.C10H11FN2.C10H7FN2.C10H9NO2.C9H6FNO/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16;2*11-8-2-1-3-9-10(8)7(4-5-12)6-13-9;1-13-9-4-2-3-8-10(9)7(6-12)5-11-8;10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-3,5,8,14H,4,13H2,(H,15,16);1-3,6,13H,4-5,12H2;1-3,6,13H,4H2;2-6,11H,1H3;1-5,11H
InChIKeyAFNDHEDWGPMOBL-UHFFFAOYSA-N
MW912.94 g/mol
LogP9.55
Rot. Bonds9

About 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde

2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde (PubChem CID 157098803) has the molecular formula C50H44F4N8O5 and a molecular weight of 912.94 g/mol. Its IUPAC name is 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde
PubChem CID157098803
Molecular FormulaC50H44F4N8O5
Molecular Weight912.94 g/mol
Exact Mass912.34
IUPAC Name2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde
SMILESCOc1cccc2[nH]cc(C=O)c12.N#CCc1c[nH]c2cccc(F)c12.NC(Cc1c[nH]c2cccc(F)c12)C(=O)O.NCCc1c[nH]c2cccc(F)c12.O=Cc1c[nH]c2cccc(F)c12
InChIInChI=1S/C11H11FN2O2.C10H11FN2.C10H7FN2.C10H9NO2.C9H6FNO/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16;2*11-8-2-1-3-9-10(8)7(4-5-12)6-13-9;1-13-9-4-2-3-8-10(9)7(6-12)5-11-8;10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-3,5,8,14H,4,13H2,(H,15,16);1-3,6,13H,4-5,12H2;1-3,6,13H,4H2;2-6,11H,1H3;1-5,11H
InChIKeyAFNDHEDWGPMOBL-UHFFFAOYSA-N
XLogP9.55
TPSA235.45 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.94
LogP ≤ 59.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(5-methoxy-1H-indol-3-yl)butan-2-one;1-(1,2-dimethylindol-3-yl)ethanone;(3-methyl-1H-indol-5-yl)methanol;5-methyl-3-(1,1,1-trifluoropropan-2-yl)-1H-indole;4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butan-2-one
CID 158346067
2-(3-ethoxycarbonylindol-1-yl)acetic acid;ethyl 1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxylate;1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxamide;1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxylic acid;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 158967652
(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)acetonitrile;bis(2-(6-fluoro-1H-indol-3-yl)ethanamine);bis(2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine);3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 159888194
1-(1H-indol-3-yl)-2-phenyl-2-[3-(trifluoromethoxy)anilino]ethanone
CID 160311323
ethyl N-[6-fluoro-2-iodo-3-(trifluoromethoxy)phenyl]carbamate;ethyl N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate;ethyl N-[6-fluoro-3-(trifluoromethoxy)-2-(2-trimethylsilylethynyl)phenyl]carbamate;7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole;7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2-fluoro-5-(trifluoromethoxy)aniline;7-fluoro-4-(trifluoromethoxy)-1H-indole;2,2,2-trifluoro-1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]ethanone
CID 160659864
2-[1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-5-[(1R)-1,2-dihydroxyethyl]indol-3-yl]-2-oxoacetic acid;5-ethenyl-1H-indole;5-[4-(5-ethenylindol-1-yl)phenoxy]-2-(trifluoromethyl)benzonitrile;1H-indole-5-carbaldehyde;methyl 2-[1-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-5-ethenylindol-3-yl]-2-oxoacetate
CID 161514121
4-(2,4-difluorophenyl)-2-(1-ethylindol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-4-oxobutanoic acid;4-(2,4-difluorophenyl)-2-(4-methoxy-1H-indol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-4-oxo-2-(1-propan-2-ylindol-3-yl)butanoic acid;4-(2,4-difluorophenyl)-4-oxo-2-(1-propylindol-3-yl)butanoic acid
CID 157158143
lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide
CID 157325078
6-cyclopentyloxy-N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-3-carboxamide;N-[(3,4-difluorophenyl)methyl]-6-hydroxy-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-3-carboxamide;6-methoxy-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-3-carbaldehyde;6-methoxy-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-ylindole-3-carboxylic acid;6-methoxy-2-propan-2-yl-1H-indole-3-carbaldehyde
CID 157344707
4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 157367255
4-(2,4-difluorophenyl)-4-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)butanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate;6-phenylmethoxy-1H-indole
CID 157533861
2-(4-chloro-1H-indol-3-yl)acetic acid;N,N-diethyl-2-(4-methoxy-1H-indol-3-yl)ethanamine;bis(3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-ol);4-phenylmethoxy-1H-indole-3-carbaldehyde;hydrochloride
CID 157720803

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde?
The IUPAC name of 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde (CID 157098803) is 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde is COc1cccc2[nH]cc(C=O)c12.N#CCc1c[nH]c2cccc(F)c12.NC(Cc1c[nH]c2cccc(F)c12)C(=O)O.NCCc1c[nH]c2cccc(F)c12.O=Cc1c[nH]c2cccc(F)c12.
What is the InChIKey of 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde?
The InChIKey is AFNDHEDWGPMOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2.C10H11FN2.C10H7FN2.C10H9NO2.C9H6FNO/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16;2*11-8-2-1-3-9-10(8)7(4-5-12)6-13-9;1-13-9-4-2-3-8-10(9)7(6-12)5-11-8;10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-3,5,8,14H,4,13H2,(H,15,16);1-3,6,13H,4-5,12H2;1-3,6,13H,4H2;2-6,11H,1H3;1-5,11H.
What are the key properties of 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde?
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde has a molecular weight of 912.94 g/mol, XLogP of 9.55, 9 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde is sourced from PubChem (CID 157098803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).