ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate

C22H31N3O5 — CID 5112312

IUPACethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCCC2CCO)c2cc(OC)ccc2n1C
InChIInChI=1S/C22H31N3O5/c1-4-30-22(28)21-20(17-13-16(29-3)8-9-18(17)24(21)2)23-19(27)14-25-11-6-5-7-15(25)10-12-26/h8-9,13,15,26H,4-7,10-12,14H2,1-3H3,(H,23,27)
InChIKeyUVSIRHAPKJJXPK-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.54
Rot. Bonds8

About ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate

ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate (PubChem CID 5112312) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate
PubChem CID5112312
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nameethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCCCC2CCO)c2cc(OC)ccc2n1C
InChIInChI=1S/C22H31N3O5/c1-4-30-22(28)21-20(17-13-16(29-3)8-9-18(17)24(21)2)23-19(27)14-25-11-6-5-7-15(25)10-12-26/h8-9,13,15,26H,4-7,10-12,14H2,1-3H3,(H,23,27)
InChIKeyUVSIRHAPKJJXPK-UHFFFAOYSA-N
XLogP2.54
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 7707436
ethyl 3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate
CID 3814896
2-[(2R)-2-ethylpiperidin-1-yl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
CID 916245
N-(2,6-dimethylphenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]acetamide
CID 60690462
2-[2-(2-aminoethyl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 63759527
[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]-(5-methoxy-1,3-dimethylindol-2-yl)methanone
CID 92599969
N-(2-bromo-4-methylphenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]acetamide
CID 60690080
2-(2-ethylpiperidin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46800759
N-(3-amino-2-methylphenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]acetamide
CID 16781307
2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110881550
2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide
CID 116640393
2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 60690531

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate (CID 5112312) is ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCCCC2CCO)c2cc(OC)ccc2n1C.
What is the InChIKey of ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate?
The InChIKey is UVSIRHAPKJJXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-4-30-22(28)21-20(17-13-16(29-3)8-9-18(17)24(21)2)23-19(27)14-25-11-6-5-7-15(25)10-12-26/h8-9,13,15,26H,4-7,10-12,14H2,1-3H3,(H,23,27).
What are the key properties of ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate?
ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1-methylindole-2-carboxylate is sourced from PubChem (CID 5112312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).