2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid

C25H24N2O3 — CID 166228711

IUPAC2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
SMILESO=C(CCc1ccc2[nH]ccc2c1)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C25H24N2O3/c28-24(11-9-17-8-10-23-20(14-17)12-13-26-23)27-16-21(25(29)30)15-19-6-3-5-18-4-1-2-7-22(18)19/h1-8,10,12-14,21,26H,9,11,15-16H2,(H,27,28)(H,29,30)
InChIKeyARSCITXAVHWUCT-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.31
Rot. Bonds8

About 2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid

2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid (PubChem CID 166228711) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
PubChem CID166228711
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
SMILESO=C(CCc1ccc2[nH]ccc2c1)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C25H24N2O3/c28-24(11-9-17-8-10-23-20(14-17)12-13-26-23)27-16-21(25(29)30)15-19-6-3-5-18-4-1-2-7-22(18)19/h1-8,10,12-14,21,26H,9,11,15-16H2,(H,27,28)(H,29,30)
InChIKeyARSCITXAVHWUCT-UHFFFAOYSA-N
XLogP4.31
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-5-yl)propanamide
CID 71840809
2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119245539
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245533
(2R)-5-amino-2-[3-(1H-indol-5-yl)propanoylamino]-5-oxopentanoic acid
CID 166310395
3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoic acid
CID 169444867
2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243337
3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid
CID 120522675
1-(1H-indol-5-yl)-4-methylpentan-3-one
CID 22572822
N-(2-hydroxypropyl)-2-(1H-indol-5-yl)acetamide
CID 84577469
2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid (CID 166228711) is 2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid is O=C(CCc1ccc2[nH]ccc2c1)NCC(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is ARSCITXAVHWUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-24(11-9-17-8-10-23-20(14-17)12-13-26-23)27-16-21(25(29)30)15-19-6-3-5-18-4-1-2-7-22(18)19/h1-8,10,12-14,21,26H,9,11,15-16H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid?
2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 400.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-indol-5-yl)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 166228711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).