2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid

C13H17N3O2 — CID 75310465

IUPAC2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESNCCNC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H17N3O2/c14-5-6-15-12(13(17)18)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,15-16H,5-7,14H2,(H,17,18)
InChIKeyUBMBKENWHLNSDC-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.71
Rot. Bonds6

About 2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid

2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 75310465) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID75310465
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESNCCNC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H17N3O2/c14-5-6-15-12(13(17)18)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,15-16H,5-7,14H2,(H,17,18)
InChIKeyUBMBKENWHLNSDC-UHFFFAOYSA-N
XLogP0.71
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
3-(1H-indol-3-yl)-2-[(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 123578433
2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid
CID 139660536
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 23088944
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
N'-[1-(1H-indol-3-yl)propan-2-yl]ethane-1,2-diamine
CID 3497526
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid
CID 153333033

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid (CID 75310465) is 2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid is NCCNC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is UBMBKENWHLNSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-5-6-15-12(13(17)18)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,15-16H,5-7,14H2,(H,17,18).
What are the key properties of 2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid?
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 247.30 g/mol, XLogP of 0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 75310465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).