[2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate

C20H25N3O4 — CID 71895687

IUPAC[2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
SMILESN#Cc1c2c(n(CC3CCCO3)c1NC(=O)COC(=O)C1CC1)CCCC2
InChIInChI=1S/C20H25N3O4/c21-10-16-15-5-1-2-6-17(15)23(11-14-4-3-9-26-14)19(16)22-18(24)12-27-20(25)13-7-8-13/h13-14H,1-9,11-12H2,(H,22,24)
InChIKeyAEWSLHOFQKNSGH-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.31
Rot. Bonds6

About [2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate

[2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 71895687) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
PubChem CID71895687
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name[2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
SMILESN#Cc1c2c(n(CC3CCCO3)c1NC(=O)COC(=O)C1CC1)CCCC2
InChIInChI=1S/C20H25N3O4/c21-10-16-15-5-1-2-6-17(15)23(11-14-4-3-9-26-14)19(16)22-18(24)12-27-20(25)13-7-8-13/h13-14H,1-9,11-12H2,(H,22,24)
InChIKeyAEWSLHOFQKNSGH-UHFFFAOYSA-N
XLogP2.31
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate (CID 71895687) is [2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate is N#Cc1c2c(n(CC3CCCO3)c1NC(=O)COC(=O)C1CC1)CCCC2.
What is the InChIKey of [2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is AEWSLHOFQKNSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c21-10-16-15-5-1-2-6-17(15)23(11-14-4-3-9-26-14)19(16)22-18(24)12-27-20(25)13-7-8-13/h13-14H,1-9,11-12H2,(H,22,24).
What are the key properties of [2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate?
[2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 71895687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).