ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate

C22H31N3O5 — CID 5147022

IUPACethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C(C)N1CCCC(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)
InChIKeyGOKQVHHBOIENNV-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.42
Rot. Bonds7

About ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate

ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate (PubChem CID 5147022) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
PubChem CID5147022
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nameethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C(C)N1CCCC(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)
InChIKeyGOKQVHHBOIENNV-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate (CID 5147022) is ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C(C)N1CCCC(C)C1.
What is the InChIKey of ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
The InChIKey is GOKQVHHBOIENNV-UHFFFAOYSA-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).
What are the key properties of ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate?
ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-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-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 5147022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).