ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate

C20H26ClN3O3 — CID 2047704

IUPACethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN(C)C1CCCCC1
InChIInChI=1S/C20H26ClN3O3/c1-3-27-20(26)19-18(15-11-13(21)9-10-16(15)22-19)23-17(25)12-24(2)14-7-5-4-6-8-14/h9-11,14,22H,3-8,12H2,1-2H3,(H,23,25)
InChIKeyYIRJRNZTTRSXPB-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.20
Rot. Bonds6

About ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate

ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 2047704) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID2047704
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Nameethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN(C)C1CCCCC1
InChIInChI=1S/C20H26ClN3O3/c1-3-27-20(26)19-18(15-11-13(21)9-10-16(15)22-19)23-17(25)12-24(2)14-7-5-4-6-8-14/h9-11,14,22H,3-8,12H2,1-2H3,(H,23,25)
InChIKeyYIRJRNZTTRSXPB-UHFFFAOYSA-N
XLogP4.20
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 930919
methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7196040
ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944323
ethyl 3-[[2-[2,2-dimethoxyethyl(methyl)amino]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 4207566
[2-[(2-ethoxycarbonyl-5-methyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 3714986
ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
CID 2002434
ethyl 5-ethoxy-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3900647
ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
2-[cycloheptyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16577746
2-[cyclohexyl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 4818302
cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
CID 2009886
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate (CID 2047704) is ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN(C)C1CCCCC1.
What is the InChIKey of ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is YIRJRNZTTRSXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-3-27-20(26)19-18(15-11-13(21)9-10-16(15)22-19)23-17(25)12-24(2)14-7-5-4-6-8-14/h9-11,14,22H,3-8,12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate?
ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 391.90 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 2047704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).