methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate

C21H22FN3O3 — CID 18532665

IUPACmethyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCCc1cccc(F)c1
InChIInChI=1S/C21H22FN3O3/c1-28-20(26)19(12-15-13-24-18-8-3-2-7-17(15)18)25-21(27)23-10-9-14-5-4-6-16(22)11-14/h2-8,11,13,19,24H,9-10,12H2,1H3,(H2,23,25,27)/t19-/m1/s1
InChIKeyRXDSNGIYWCHYRX-LJQANCHMSA-N
MW383.42 g/mol
LogP2.93
Rot. Bonds7

About methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 18532665) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate
PubChem CID18532665
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Namemethyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCCc1cccc(F)c1
InChIInChI=1S/C21H22FN3O3/c1-28-20(26)19(12-15-13-24-18-8-3-2-7-17(15)18)25-21(27)23-10-9-14-5-4-6-16(22)11-14/h2-8,11,13,19,24H,9-10,12H2,1H3,(H2,23,25,27)/t19-/m1/s1
InChIKeyRXDSNGIYWCHYRX-LJQANCHMSA-N
XLogP2.93
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
(4-fluorophenyl)methanamine;methyl (2S)-3-(1H-indol-3-yl)-2-(3-sulfanylpropanoylamino)propanoate
CID 162518776
methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 146146366
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(3-phenylpropanoyloxy)acetyl]amino]propanoate
CID 9016419
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate
CID 3717369
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526570
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate (CID 18532665) is methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCCc1cccc(F)c1.
What is the InChIKey of methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is RXDSNGIYWCHYRX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-28-20(26)19(12-15-13-24-18-8-3-2-7-17(15)18)25-21(27)23-10-9-14-5-4-6-16(22)11-14/h2-8,11,13,19,24H,9-10,12H2,1H3,(H2,23,25,27)/t19-/m1/s1.
What are the key properties of methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 383.42 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 18532665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).