ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate

C21H29N3O4 — CID 665274

IUPACethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCCC(C)C1
InChIInChI=1S/C21H29N3O4/c1-4-27-15-8-9-17-16(11-15)19(20(22-17)21(26)28-5-2)23-18(25)13-24-10-6-7-14(3)12-24/h8-9,11,14,22H,4-7,10,12-13H2,1-3H3,(H,23,25)
InChIKeyTYLJDQAACDTXGZ-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.41
Rot. Bonds7

About ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate

ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 665274) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
PubChem CID665274
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCCC(C)C1
InChIInChI=1S/C21H29N3O4/c1-4-27-15-8-9-17-16(11-15)19(20(22-17)21(26)28-5-2)23-18(25)13-24-10-6-7-14(3)12-24/h8-9,11,14,22H,4-7,10,12-13H2,1-3H3,(H,23,25)
InChIKeyTYLJDQAACDTXGZ-UHFFFAOYSA-N
XLogP3.41
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (CID 665274) is ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCCC(C)C1.
What is the InChIKey of ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is TYLJDQAACDTXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-27-15-8-9-17-16(11-15)19(20(22-17)21(26)28-5-2)23-18(25)13-24-10-6-7-14(3)12-24/h8-9,11,14,22H,4-7,10,12-13H2,1-3H3,(H,23,25).
What are the key properties of ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 665274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).