2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

C22H22N4O4 — CID 45331843

IUPAC2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NCC(=O)N1CCc2ccccc21)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H22N4O4/c27-20(26-10-9-14-5-1-4-8-19(14)26)13-24-22(30)25-18(21(28)29)11-15-12-23-17-7-3-2-6-16(15)17/h1-8,12,18,23H,9-11,13H2,(H,28,29)(H2,24,25,30)
InChIKeyAKECWTNEQIVEOP-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.05
Rot. Bonds6

About 2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 45331843) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID45331843
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NCC(=O)N1CCc2ccccc21)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H22N4O4/c27-20(26-10-9-14-5-1-4-8-19(14)26)13-24-22(30)25-18(21(28)29)11-15-12-23-17-7-3-2-6-16(15)17/h1-8,12,18,23H,9-11,13H2,(H,28,29)(H2,24,25,30)
InChIKeyAKECWTNEQIVEOP-UHFFFAOYSA-N
XLogP2.05
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519559
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39894229
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]propanamide
CID 110286579
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
3-(1H-indol-3-yl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]propanoic acid
CID 4640387
(2S)-3-(1H-indol-3-yl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]propanoic acid
CID 679214
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid
CID 51519605
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 45331843) is 2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(NCC(=O)N1CCc2ccccc21)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AKECWTNEQIVEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-20(26-10-9-14-5-1-4-8-19(14)26)13-24-22(30)25-18(21(28)29)11-15-12-23-17-7-3-2-6-16(15)17/h1-8,12,18,23H,9-11,13H2,(H,28,29)(H2,24,25,30).
What are the key properties of 2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 406.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 45331843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).