ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate

C22H31N3O5 — CID 6355175

IUPACethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)[C@H](C)N1CCC[C@@H](C)C1
InChIInChI=1S/C22H31N3O5/c1-6-30-22(27)20-19(15-10-17(28-4)18(29-5)11-16(15)23-20)24-21(26)14(3)25-9-7-8-13(2)12-25/h10-11,13-14,23H,6-9,12H2,1-5H3,(H,24,26)/t13-,14+/m1/s1
InChIKeyGOKQVHHBOIENNV-KGLIPLIRSA-N
MW417.51 g/mol
LogP3.42
Rot. Bonds7

About ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate

ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate (PubChem CID 6355175) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate
PubChem CID6355175
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nameethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)[C@H](C)N1CCC[C@@H](C)C1
InChIInChI=1S/C22H31N3O5/c1-6-30-22(27)20-19(15-10-17(28-4)18(29-5)11-16(15)23-20)24-21(26)14(3)25-9-7-8-13(2)12-25/h10-11,13-14,23H,6-9,12H2,1-5H3,(H,24,26)/t13-,14+/m1/s1
InChIKeyGOKQVHHBOIENNV-KGLIPLIRSA-N
XLogP3.42
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 5147022
ethyl 5-methoxy-3-[[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 6581781
ethyl 5,6-dimethoxy-3-[3-[(3S)-3-methylpiperidin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 7474743
methyl 6-methoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3772154
(2S)-N-(3,4-dimethoxyphenyl)-2-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 9275552
ethyl 5,6-dimethoxy-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbothioyl]amino]-1H-indole-2-carboxylate
CID 112707254
cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
CID 2009886
ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4301589
[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 2002344
ethyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3839135
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337
ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3435433

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate (CID 6355175) is ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)[C@H](C)N1CCC[C@@H](C)C1.
What is the InChIKey of ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate?
The InChIKey is GOKQVHHBOIENNV-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-6-30-22(27)20-19(15-10-17(28-4)18(29-5)11-16(15)23-20)24-21(26)14(3)25-9-7-8-13(2)12-25/h10-11,13-14,23H,6-9,12H2,1-5H3,(H,24,26)/t13-,14+/m1/s1.
What are the key properties of ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate?
ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 6355175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).