2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C20H18Cl2N4O4 — CID 5144117

IUPAC2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H18Cl2N4O4/c21-14-6-5-12(8-15(14)22)25-20(30)24-10-18(27)26-17(19(28)29)7-11-9-23-16-4-2-1-3-13(11)16/h1-6,8-9,17,23H,7,10H2,(H,26,27)(H,28,29)(H2,24,25,30)
InChIKeyRRKYYCOZOJWPOJ-UHFFFAOYSA-N
MW449.29 g/mol
LogP3.41
Rot. Bonds7

About 2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 5144117) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is 2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID5144117
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC Name2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H18Cl2N4O4/c21-14-6-5-12(8-15(14)22)25-20(30)24-10-18(27)26-17(19(28)29)7-11-9-23-16-4-2-1-3-13(11)16/h1-6,8-9,17,23H,7,10H2,(H,26,27)(H,28,29)(H2,24,25,30)
InChIKeyRRKYYCOZOJWPOJ-UHFFFAOYSA-N
XLogP3.41
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(4-chlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 3322532
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519398
(2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 27154407
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71404258
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339892
N-[(2S)-1-[2-[(3,4-dichlorophenyl)carbamoyl]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 2317424
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 5144117) is 2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RRKYYCOZOJWPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c21-14-6-5-12(8-15(14)22)25-20(30)24-10-18(27)26-17(19(28)29)7-11-9-23-16-4-2-1-3-13(11)16/h1-6,8-9,17,23H,7,10H2,(H,26,27)(H,28,29)(H2,24,25,30).
What are the key properties of 2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 449.29 g/mol, XLogP of 3.41, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 5144117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).