1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

C20H21N3O2 — CID 174381341

IUPAC1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1c[nH]c2ccccc12)C(=O)O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C12H14N2O2.C8H7N/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10;1-2-4-8-7(3-1)5-6-9-8/h2-5,7,11,13-14H,6H2,1H3,(H,15,16);1-6,9H
InChIKeyJBRMUONTEPSIAW-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.55
Rot. Bonds4

About 1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid (PubChem CID 174381341) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
PubChem CID174381341
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1c[nH]c2ccccc12)C(=O)O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C12H14N2O2.C8H7N/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10;1-2-4-8-7(3-1)5-6-9-8/h2-5,7,11,13-14H,6H2,1H3,(H,15,16);1-6,9H
InChIKeyJBRMUONTEPSIAW-UHFFFAOYSA-N
XLogP3.55
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid
CID 161436162
(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773

Frequently Asked Questions

What is the IUPAC name of 1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid?
The IUPAC name of 1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid (CID 174381341) is 1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid?
The canonical SMILES for 1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid is CNC(Cc1c[nH]c2ccccc12)C(=O)O.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid?
The InChIKey is JBRMUONTEPSIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C8H7N/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10;1-2-4-8-7(3-1)5-6-9-8/h2-5,7,11,13-14H,6H2,1H3,(H,15,16);1-6,9H.
What are the key properties of 1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid?
1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid has a molecular weight of 335.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 174381341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).