[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

C21H20ClN3O4 — CID 7757785

IUPAC[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESC[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H20ClN3O4/c1-12(20(27)15-11-24-17-9-5-3-6-13(15)17)29-19(26)10-18(25-21(23)28)14-7-2-4-8-16(14)22/h2-9,11-12,18,24H,10H2,1H3,(H3,23,25,28)/t12-,18-/m1/s1
InChIKeyQFBTVFQQJCHQLG-KZULUSFZSA-N
MW413.86 g/mol
LogP3.74
Rot. Bonds7

About [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (PubChem CID 7757785) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
PubChem CID7757785
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESC[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H20ClN3O4/c1-12(20(27)15-11-24-17-9-5-3-6-13(15)17)29-19(26)10-18(25-21(23)28)14-7-2-4-8-16(14)22/h2-9,11-12,18,24H,10H2,1H3,(H3,23,25,28)/t12-,18-/m1/s1
InChIKeyQFBTVFQQJCHQLG-KZULUSFZSA-N
XLogP3.74
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757784
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757885
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757862
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 8974591
(2R)-2-(2-chlorophenoxy)-1-(1H-indol-3-yl)propan-1-one
CID 7815825
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757798
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607480
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954111
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570362
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827101
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661248

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (CID 7757785) is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The canonical SMILES for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is C[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The InChIKey is QFBTVFQQJCHQLG-KZULUSFZSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-12(20(27)15-11-24-17-9-5-3-6-13(15)17)29-19(26)10-18(25-21(23)28)14-7-2-4-8-16(14)22/h2-9,11-12,18,24H,10H2,1H3,(H3,23,25,28)/t12-,18-/m1/s1.
What are the key properties of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate has a molecular weight of 413.86 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 7757785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).