2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid

C54H64F2N8O13 — CID 157475239

IUPAC2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid
SMILESNCCOCCOCCF.O=C(Cc1c[nH]c2ccc(O)cc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NCCOCCOCCF.O=C(Cc1c[nH]c2ccc(O)cc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C27H31FN4O6.C21H19N3O5.C6H14FNO2/c28-5-7-37-9-10-38-8-6-29-27(36)25(11-17-15-30-23-3-1-19(33)13-21(17)23)32-26(35)12-18-16-31-24-4-2-20(34)14-22(18)24;25-13-1-3-17-15(7-13)11(9-22-17)5-19(21(28)29)24-20(27)6-12-10-23-18-4-2-14(26)8-16(12)18;7-1-3-9-5-6-10-4-2-8/h1-4,13-16,25,30-31,33-34H,5-12H2,(H,29,36)(H,32,35);1-4,7-10,19,22-23,25-26H,5-6H2,(H,24,27)(H,28,29);1-6,8H2/t25-;19-;/m00./s1
InChIKeyBVMWPPXOMNXDQR-PIWSJUAYSA-N
MW1071.14 g/mol
LogP4.81
Rot. Bonds27

About 2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid

2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid (PubChem CID 157475239) has the molecular formula C54H64F2N8O13 and a molecular weight of 1071.14 g/mol. Its IUPAC name is 2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid
PubChem CID157475239
Molecular FormulaC54H64F2N8O13
Molecular Weight1071.14 g/mol
Exact Mass1070.46
IUPAC Name2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid
SMILESNCCOCCOCCF.O=C(Cc1c[nH]c2ccc(O)cc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NCCOCCOCCF.O=C(Cc1c[nH]c2ccc(O)cc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C27H31FN4O6.C21H19N3O5.C6H14FNO2/c28-5-7-37-9-10-38-8-6-29-27(36)25(11-17-15-30-23-3-1-19(33)13-21(17)23)32-26(35)12-18-16-31-24-4-2-20(34)14-22(18)24;25-13-1-3-17-15(7-13)11(9-22-17)5-19(21(28)29)24-20(27)6-12-10-23-18-4-2-14(26)8-16(12)18;7-1-3-9-5-6-10-4-2-8/h1-4,13-16,25,30-31,33-34H,5-12H2,(H,29,36)(H,32,35);1-4,7-10,19,22-23,25-26H,5-6H2,(H,24,27)(H,28,29);1-6,8H2/t25-;19-;/m00./s1
InChIKeyBVMWPPXOMNXDQR-PIWSJUAYSA-N
XLogP4.81
TPSA331.62 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.14
LogP ≤ 54.81
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid (CID 157475239) is 2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid is NCCOCCOCCF.O=C(Cc1c[nH]c2ccc(O)cc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NCCOCCOCCF.O=C(Cc1c[nH]c2ccc(O)cc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.
What is the InChIKey of 2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid?
The InChIKey is BVMWPPXOMNXDQR-PIWSJUAYSA-N. The full InChI is InChI=1S/C27H31FN4O6.C21H19N3O5.C6H14FNO2/c28-5-7-37-9-10-38-8-6-29-27(36)25(11-17-15-30-23-3-1-19(33)13-21(17)23)32-26(35)12-18-16-31-24-4-2-20(34)14-22(18)24;25-13-1-3-17-15(7-13)11(9-22-17)5-19(21(28)29)24-20(27)6-12-10-23-18-4-2-14(26)8-16(12)18;7-1-3-9-5-6-10-4-2-8/h1-4,13-16,25,30-31,33-34H,5-12H2,(H,29,36)(H,32,35);1-4,7-10,19,22-23,25-26H,5-6H2,(H,24,27)(H,28,29);1-6,8H2/t25-;19-;/m00./s1.
What are the key properties of 2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid?
2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid has a molecular weight of 1071.14 g/mol, XLogP of 4.81, 27 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroethoxy)ethoxy]ethanamine;(2S)-N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanamide;(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 157475239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).