methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate

C22H18FN3O4 — CID 146146366

IUPACmethyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C22H18FN3O4/c1-30-22(29)19(8-12-10-24-17-5-3-2-4-14(12)17)26-21(28)20(27)16-11-25-18-9-13(23)6-7-15(16)18/h2-7,9-11,19,24-25H,8H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyDXLIGHGBNBIQQL-IBGZPJMESA-N
MW407.40 g/mol
LogP2.87
Rot. Bonds6

About methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 146146366) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID146146366
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Namemethyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C22H18FN3O4/c1-30-22(29)19(8-12-10-24-17-5-3-2-4-14(12)17)26-21(28)20(27)16-11-25-18-9-13(23)6-7-15(16)18/h2-7,9-11,19,24-25H,8H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyDXLIGHGBNBIQQL-IBGZPJMESA-N
XLogP2.87
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425
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CID 7018187
methyl 2-[(2-amino-3-methoxypropanoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoate
CID 120991876
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
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CID 162518776
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 3-(6-fluoro-1H-indol-3-yl)-2-(thiophene-3-carbonylamino)propanoate
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methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
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methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate
CID 18532665
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 146146366) is methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is DXLIGHGBNBIQQL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-30-22(29)19(8-12-10-24-17-5-3-2-4-14(12)17)26-21(28)20(27)16-11-25-18-9-13(23)6-7-15(16)18/h2-7,9-11,19,24-25H,8H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 407.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 146146366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).