2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate

C41H50FN3O6 — CID 158775351

IUPAC2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate
SMILESCCCCn1cc(CC(=O)O)c2ccccc21.CCCCn1cc(CC(=O)OC)c2ccccc21.COC(=O)Cc1c[nH]c2ccccc12.[2H]CF
InChIInChI=1S/C15H19NO2.C14H17NO2.C11H11NO2.CH3F/c1-3-4-9-16-11-12(10-15(17)18-2)13-7-5-6-8-14(13)16;1-2-3-8-15-10-11(9-14(16)17)12-6-4-5-7-13(12)15;1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10;1-2/h5-8,11H,3-4,9-10H2,1-2H3;4-7,10H,2-3,8-9H2,1H3,(H,16,17);2-5,7,12H,6H2,1H3;1H3/i;;;1D
InChIKeyIQKDRYFXIWYPQZ-PBJKEDEQSA-N
MW700.87 g/mol
LogP8.69
Rot. Bonds12

About 2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate

2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate (PubChem CID 158775351) has the molecular formula C41H50FN3O6 and a molecular weight of 700.87 g/mol. Its IUPAC name is 2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate
PubChem CID158775351
Molecular FormulaC41H50FN3O6
Molecular Weight700.87 g/mol
Exact Mass700.37
IUPAC Name2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate
SMILESCCCCn1cc(CC(=O)O)c2ccccc21.CCCCn1cc(CC(=O)OC)c2ccccc21.COC(=O)Cc1c[nH]c2ccccc12.[2H]CF
InChIInChI=1S/C15H19NO2.C14H17NO2.C11H11NO2.CH3F/c1-3-4-9-16-11-12(10-15(17)18-2)13-7-5-6-8-14(13)16;1-2-3-8-15-10-11(9-14(16)17)12-6-4-5-7-13(12)15;1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10;1-2/h5-8,11H,3-4,9-10H2,1-2H3;4-7,10H,2-3,8-9H2,1H3,(H,16,17);2-5,7,12H,6H2,1H3;1H3/i;;;1D
InChIKeyIQKDRYFXIWYPQZ-PBJKEDEQSA-N
XLogP8.69
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.87
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Indole-3-Acetic Acid
CID 802
Methyl indole-3-acetate
CID 74706
2-(2-(1,1-Dimethyl-2-propen-1-yl)-1H-indol-3-yl)-3,6-dihydroxy-5-(7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl)-2,5-cyclohexadiene-1,4-dione
CID 3013166
Ethyl 1H-indole-3-acetate
CID 13067
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-di-1H-indol-3-yl-
CID 452720
5-Fluoroindole-3-acetic acid
CID 96750
2,5-Cyclohexadiene-1,4-dione, 2-(2-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl)-3,6-dihydroxy-5-(1H-indol-3-yl)-
CID 452719
Chromopyrrolic acid
CID 11326613
Semicochliodinol A
CID 474302
Trp-Trp-Trp
CID 44398561
Asterriquinone CT3
CID 474301
Semicochliodinol B
CID 474303

Frequently Asked Questions

What is the IUPAC name of 2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate?
The IUPAC name of 2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate (CID 158775351) is 2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for 2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate?
The canonical SMILES for 2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate is CCCCn1cc(CC(=O)O)c2ccccc21.CCCCn1cc(CC(=O)OC)c2ccccc21.COC(=O)Cc1c[nH]c2ccccc12.[2H]CF.
What is the InChIKey of 2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate?
The InChIKey is IQKDRYFXIWYPQZ-PBJKEDEQSA-N. The full InChI is InChI=1S/C15H19NO2.C14H17NO2.C11H11NO2.CH3F/c1-3-4-9-16-11-12(10-15(17)18-2)13-7-5-6-8-14(13)16;1-2-3-8-15-10-11(9-14(16)17)12-6-4-5-7-13(12)15;1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10;1-2/h5-8,11H,3-4,9-10H2,1-2H3;4-7,10H,2-3,8-9H2,1H3,(H,16,17);2-5,7,12H,6H2,1H3;1H3/i;;;1D.
What are the key properties of 2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate?
2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate has a molecular weight of 700.87 g/mol, XLogP of 8.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylindol-3-yl)acetic acid;deuterio(fluoro)methane;methyl 2-(1-butylindol-3-yl)acetate;methyl 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 158775351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).