(E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium

C21H26FN4O5+ — CID 170532514

IUPAC(E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
SMILESCO[C@@H](Cc1c[nH]c2cccc(F)c12)C(=O)N[C@@H](CCC(=O)C=[N+]=N)C(=O)OC(C)C
InChIInChI=1S/C21H25FN4O5/c1-12(2)31-21(29)17(8-7-14(27)11-25-23)26-20(28)18(30-3)9-13-10-24-16-6-4-5-15(22)19(13)16/h4-6,10-12,17-18,23-24H,7-9H2,1-3H3/p+1/t17-,18-/m0/s1
InChIKeyYPCMOIODTLDNLX-ROUUACIJSA-O
MW433.46 g/mol
LogP1.96
Rot. Bonds11

About (E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium

(E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium (PubChem CID 170532514) has the molecular formula C21H26FN4O5+ and a molecular weight of 433.46 g/mol. Its IUPAC name is (E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium.

Molecular Properties

Compound Name(E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
PubChem CID170532514
Molecular FormulaC21H26FN4O5+
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Name(E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
SMILESCO[C@@H](Cc1c[nH]c2cccc(F)c12)C(=O)N[C@@H](CCC(=O)C=[N+]=N)C(=O)OC(C)C
InChIInChI=1S/C21H25FN4O5/c1-12(2)31-21(29)17(8-7-14(27)11-25-23)26-20(28)18(30-3)9-13-10-24-16-6-4-5-15(22)19(13)16/h4-6,10-12,17-18,23-24H,7-9H2,1-3H3/p+1/t17-,18-/m0/s1
InChIKeyYPCMOIODTLDNLX-ROUUACIJSA-O
XLogP1.96
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(E)-imino-[(5S)-5-[[(2S)-2-methoxy-3-(7-methoxy-1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 170532614
[(5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
CID 146180484
propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015308
propan-2-yl (2S)-2-[[(2S)-3-(7-fluoro-1H-indol-3-yl)-2-propan-2-yloxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015817
propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167000183
[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 161297068
propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015168
propan-2-yl (2S)-2-[[(2S)-2-(2-cyanoacetyl)oxy-3-(7-fluoro-1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532466
6-diazo-2-[[3-(7-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-5-oxohexanoic acid
CID 170436882
propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532333
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
CID 170443975
propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate
CID 170444898

Frequently Asked Questions

What is the IUPAC name of (E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium?
The IUPAC name of (E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium (CID 170532514) is (E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium.
What is the SMILES notation for (E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium?
The canonical SMILES for (E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium is CO[C@@H](Cc1c[nH]c2cccc(F)c12)C(=O)N[C@@H](CCC(=O)C=[N+]=N)C(=O)OC(C)C.
What is the InChIKey of (E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium?
The InChIKey is YPCMOIODTLDNLX-ROUUACIJSA-O. The full InChI is InChI=1S/C21H25FN4O5/c1-12(2)31-21(29)17(8-7-14(27)11-25-23)26-20(28)18(30-3)9-13-10-24-16-6-4-5-15(22)19(13)16/h4-6,10-12,17-18,23-24H,7-9H2,1-3H3/p+1/t17-,18-/m0/s1.
What are the key properties of (E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium?
(E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium has a molecular weight of 433.46 g/mol, XLogP of 1.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium is sourced from PubChem (CID 170532514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).