cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium

C22H32N3O5+ — CID 2009886

IUPACcyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+](C)C1CCCCC1
InChIInChI=1S/C22H31N3O5/c1-5-30-22(27)21-20(15-11-17(28-3)18(29-4)12-16(15)23-21)24-19(26)13-25(2)14-9-7-6-8-10-14/h11-12,14,23H,5-10,13H2,1-4H3,(H,24,26)/p+1
InChIKeyULMAUOJELGBLEH-UHFFFAOYSA-O
MW418.51 g/mol
LogP2.15
Rot. Bonds8

About cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium

cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium (PubChem CID 2009886) has the molecular formula C22H32N3O5+ and a molecular weight of 418.51 g/mol. Its IUPAC name is cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Namecyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
PubChem CID2009886
Molecular FormulaC22H32N3O5+
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Namecyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+](C)C1CCCCC1
InChIInChI=1S/C22H31N3O5/c1-5-30-22(27)21-20(15-11-17(28-3)18(29-4)12-16(15)23-21)24-19(26)13-25(2)14-9-7-6-8-10-14/h11-12,14,23H,5-10,13H2,1-4H3,(H,24,26)/p+1
InChIKeyULMAUOJELGBLEH-UHFFFAOYSA-O
XLogP2.15
TPSA94.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 2002344
cyclohexyl-[2-[(2-methoxycarbonyl-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
CID 6955314
4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid
CID 20885070
ethyl 5,6-dimethoxy-3-[3-[(3S)-3-methylpiperidin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 7474743
ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 5147022
ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 6355175
[2-[(2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 3714986
ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate
CID 3948164
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337
[2-[(2-ethoxycarbonyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 6954169
ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 2047704

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium?
The IUPAC name of cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium (CID 2009886) is cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium is CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+](C)C1CCCCC1.
What is the InChIKey of cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium?
The InChIKey is ULMAUOJELGBLEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N3O5/c1-5-30-22(27)21-20(15-11-17(28-3)18(29-4)12-16(15)23-21)24-19(26)13-25(2)14-9-7-6-8-10-14/h11-12,14,23H,5-10,13H2,1-4H3,(H,24,26)/p+1.
What are the key properties of cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium?
cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium has a molecular weight of 418.51 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2009886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).