[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C21H22ClN3O4 — CID 8609203

IUPAC[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O4/c1-13-10-15-4-2-3-5-18(15)25(13)19(26)12-29-20(27)11-17(24-21(23)28)14-6-8-16(22)9-7-14/h2-9,13,17H,10-12H2,1H3,(H3,23,24,28)/t13-,17+/m0/s1
InChIKeyXNADFRWLAXUKPP-SUMWQHHRSA-N
MW415.88 g/mol
LogP2.96
Rot. Bonds6

About [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8609203) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8609203
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O4/c1-13-10-15-4-2-3-5-18(15)25(13)19(26)12-29-20(27)11-17(24-21(23)28)14-6-8-16(22)9-7-14/h2-9,13,17H,10-12H2,1H3,(H3,23,24,28)/t13-,17+/m0/s1
InChIKeyXNADFRWLAXUKPP-SUMWQHHRSA-N
XLogP2.96
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-bromophenyl)-3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-oxopropyl]urea
CID 31819468
[(1S)-1-(4-bromophenyl)-3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-oxopropyl]urea
CID 31819470
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868061
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2429810
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8635542
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589496
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619953
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3-chlorobenzoyl)amino]acetate
CID 4076792
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23960161
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366038
2-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 41066115

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8609203) is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is C[C@H]1Cc2ccccc2N1C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is XNADFRWLAXUKPP-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-13-10-15-4-2-3-5-18(15)25(13)19(26)12-29-20(27)11-17(24-21(23)28)14-6-8-16(22)9-7-14/h2-9,13,17H,10-12H2,1H3,(H3,23,24,28)/t13-,17+/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 415.88 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8609203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).