[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C21H22N4O2 — CID 57497989

IUPAC[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESNCCc1c[nH]c2ccc(OC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)cc12
InChIInChI=1S/C21H22N4O2/c22-8-7-13-11-24-20-6-5-15(10-17(13)20)27-21(26)18(23)9-14-12-25-19-4-2-1-3-16(14)19/h1-6,10-12,18,24-25H,7-9,22-23H2/t18-/m0/s1
InChIKeySMYVRJZMJZIGMS-SFHVURJKSA-N
MW362.43 g/mol
LogP2.63
Rot. Bonds6

About [3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate

[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 57497989) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID57497989
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESNCCc1c[nH]c2ccc(OC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)cc12
InChIInChI=1S/C21H22N4O2/c22-8-7-13-11-24-20-6-5-15(10-17(13)20)27-21(26)18(23)9-14-12-25-19-4-2-1-3-16(14)19/h1-6,10-12,18,24-25H,7-9,22-23H2/t18-/m0/s1
InChIKeySMYVRJZMJZIGMS-SFHVURJKSA-N
XLogP2.63
TPSA109.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid
CID 173311174
2-amino-3-(1H-indol-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 70147213
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
CID 44783815
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 139681771
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
CID 23319769
diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 99773095
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 57497989) is [3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is NCCc1c[nH]c2ccc(OC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)cc12.
What is the InChIKey of [3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is SMYVRJZMJZIGMS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O2/c22-8-7-13-11-24-20-6-5-15(10-17(13)20)27-21(26)18(23)9-14-12-25-19-4-2-1-3-16(14)19/h1-6,10-12,18,24-25H,7-9,22-23H2/t18-/m0/s1.
What are the key properties of [3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 362.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 57497989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).