3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine

C27H36N4O2 — CID 142188088

IUPAC3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine
SMILESC=CC[C@@H](N)Cc1c[nH]c2ccccc12.CC.NC(CC(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2.C12H14N2O2.C2H6/c1-2-5-11(14)8-10-9-15-13-7-4-3-6-12(10)13;13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11;1-2/h2-4,6-7,9,11,15H,1,5,8,14H2;1-4,7,9,14H,5-6,13H2,(H,15,16);1-2H3/t11-;;/m1../s1
InChIKeyYJTDSCBMPGLHJB-NVJADKKVSA-N
MW448.61 g/mol
LogP5.15
Rot. Bonds8

About 3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine

3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine (PubChem CID 142188088) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine.

Molecular Properties

Compound Name3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine
PubChem CID142188088
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine
SMILESC=CC[C@@H](N)Cc1c[nH]c2ccccc12.CC.NC(CC(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2.C12H14N2O2.C2H6/c1-2-5-11(14)8-10-9-15-13-7-4-3-6-12(10)13;13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11;1-2/h2-4,6-7,9,11,15H,1,5,8,14H2;1-4,7,9,14H,5-6,13H2,(H,15,16);1-2H3/t11-;;/m1../s1
InChIKeyYJTDSCBMPGLHJB-NVJADKKVSA-N
XLogP5.15
TPSA120.92 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(1H-indol-3-yl)pentanoic acid
CID 53414125
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CID 169148389
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
1-(1H-indol-3-yl)butan-2-amine
CID 8367
2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 68987869
[(2R)-3-(1H-indol-3-yl)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium
CID 7006688
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
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CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
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CID 86010535

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine?
The IUPAC name of 3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine (CID 142188088) is 3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine.
What is the SMILES notation for 3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine?
The canonical SMILES for 3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine is C=CC[C@@H](N)Cc1c[nH]c2ccccc12.CC.NC(CC(=O)O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine?
The InChIKey is YJTDSCBMPGLHJB-NVJADKKVSA-N. The full InChI is InChI=1S/C13H16N2.C12H14N2O2.C2H6/c1-2-5-11(14)8-10-9-15-13-7-4-3-6-12(10)13;13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11;1-2/h2-4,6-7,9,11,15H,1,5,8,14H2;1-4,7,9,14H,5-6,13H2,(H,15,16);1-2H3/t11-;;/m1../s1.
What are the key properties of 3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine?
3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine has a molecular weight of 448.61 g/mol, XLogP of 5.15, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine is sourced from PubChem (CID 142188088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).