2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid

C22H22ClN3O4 — CID 4837291

IUPAC2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)O
InChIInChI=1S/C22H22ClN3O4/c1-13(22(29)30)24-20(27)17(10-14-6-4-3-5-7-14)25-21(28)19-12-15-11-16(23)8-9-18(15)26(19)2/h3-9,11-13,17H,10H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)
InChIKeyCXXSLXBWZJJKJP-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.76
Rot. Bonds7

About 2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid

2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 4837291) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID4837291
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)O
InChIInChI=1S/C22H22ClN3O4/c1-13(22(29)30)24-20(27)17(10-14-6-4-3-5-7-14)25-21(28)19-12-15-11-16(23)8-9-18(15)26(19)2/h3-9,11-13,17H,10H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)
InChIKeyCXXSLXBWZJJKJP-UHFFFAOYSA-N
XLogP2.76
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 4902610
2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
CID 4839787
2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid
CID 7070087
2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
CID 4868507
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 4908213
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide
CID 140510216
(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate
CID 7070152
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 4965731
(2S)-2-[[(2R)-2-benzamido-3-naphthalen-2-ylpropanoyl]amino]propanoic acid
CID 71136157
5-chloro-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide
CID 166227335

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid (CID 4837291) is 2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)O.
What is the InChIKey of 2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is CXXSLXBWZJJKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-13(22(29)30)24-20(27)17(10-14-6-4-3-5-7-14)25-21(28)19-12-15-11-16(23)8-9-18(15)26(19)2/h3-9,11-13,17H,10H2,1-2H3,(H,24,27)(H,25,28)(H,29,30).
What are the key properties of 2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid?
2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 427.89 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 4837291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).