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

C21H27N3O6 — CID 658909

IUPACethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2
InChIInChI=1S/C21H27N3O6/c1-3-28-20(26)19-18(15-12-14(27-2)4-5-16(15)22-19)23-17(25)13-24-8-6-21(7-9-24)29-10-11-30-21/h4-5,12,22H,3,6-11,13H2,1-2H3,(H,23,25)
InChIKeySZDSXHBBKCLGEE-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.13
Rot. Bonds6

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

ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate (PubChem CID 658909) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
PubChem CID658909
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Nameethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2
InChIInChI=1S/C21H27N3O6/c1-3-28-20(26)19-18(15-12-14(27-2)4-5-16(15)22-19)23-17(25)13-24-8-6-21(7-9-24)29-10-11-30-21/h4-5,12,22H,3,6-11,13H2,1-2H3,(H,23,25)
InChIKeySZDSXHBBKCLGEE-UHFFFAOYSA-N
XLogP2.13
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.13
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-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate (CID 658909) is ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-methoxy-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-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)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-methoxy-1H-indole-2-carboxylate?
The InChIKey is SZDSXHBBKCLGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-3-28-20(26)19-18(15-12-14(27-2)4-5-16(15)22-19)23-17(25)13-24-8-6-21(7-9-24)29-10-11-30-21/h4-5,12,22H,3,6-11,13H2,1-2H3,(H,23,25).
What are the key properties of ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate?
ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 2.13, 6 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-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 658909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).