2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid

C18H22ClN3O4 — CID 4839787

IUPAC2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C18H22ClN3O4/c1-9(2)15(18(25)26)21-16(23)10(3)20-17(24)14-8-11-7-12(19)5-6-13(11)22(14)4/h5-10,15H,1-4H3,(H,20,24)(H,21,23)(H,25,26)
InChIKeyXACFSEWOGUJZMX-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.18
Rot. Bonds6

About 2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid

2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 4839787) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
PubChem CID4839787
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C18H22ClN3O4/c1-9(2)15(18(25)26)21-16(23)10(3)20-17(24)14-8-11-7-12(19)5-6-13(11)22(14)4/h5-10,15H,1-4H3,(H,20,24)(H,21,23)(H,25,26)
InChIKeyXACFSEWOGUJZMX-UHFFFAOYSA-N
XLogP2.18
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466
2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid
CID 7070087
(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate
CID 7070152
(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid
CID 7596177
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 4837291
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4964417
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
2-[2-[(1,5-dimethylindole-2-carbonyl)amino]propanoylamino]acetic acid
CID 4967330
3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate
CID 7633390
methyl 5-chloro-1-methylindole-2-carboxylate
CID 4777715
1-(5-chloro-1-methylindol-2-yl)ethanone;ethane
CID 145281717

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid (CID 4839787) is 2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid is CC(NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid?
The InChIKey is XACFSEWOGUJZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-9(2)15(18(25)26)21-16(23)10(3)20-17(24)14-8-11-7-12(19)5-6-13(11)22(14)4/h5-10,15H,1-4H3,(H,20,24)(H,21,23)(H,25,26).
What are the key properties of 2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid?
2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 379.84 g/mol, XLogP of 2.18, 6 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]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 4839787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).