ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate

C22H29N3O6 — CID 665255

IUPACethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2
InChIInChI=1S/C22H29N3O6/c1-3-28-15-5-6-17-16(13-15)19(20(23-17)21(27)29-4-2)24-18(26)14-25-9-7-22(8-10-25)30-11-12-31-22/h5-6,13,23H,3-4,7-12,14H2,1-2H3,(H,24,26)
InChIKeyONLPJGMXXNUEHT-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.52
Rot. Bonds7

About ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate

ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate (PubChem CID 665255) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate
PubChem CID665255
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Nameethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2
InChIInChI=1S/C22H29N3O6/c1-3-28-15-5-6-17-16(13-15)19(20(23-17)21(27)29-4-2)24-18(26)14-25-9-7-22(8-10-25)30-11-12-31-22/h5-6,13,23H,3-4,7-12,14H2,1-2H3,(H,24,26)
InChIKeyONLPJGMXXNUEHT-UHFFFAOYSA-N
XLogP2.52
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate (CID 665255) is ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate?
The InChIKey is ONLPJGMXXNUEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-3-28-15-5-6-17-16(13-15)19(20(23-17)21(27)29-4-2)24-18(26)14-25-9-7-22(8-10-25)30-11-12-31-22/h5-6,13,23H,3-4,7-12,14H2,1-2H3,(H,24,26).
What are the key properties of ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate?
ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-ethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 665255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).