2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide

C16H20ClN3O2 — CID 42959264

IUPAC2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide
SMILESN#Cc1c2c(n(CC3CCCO3)c1NC(=O)CCl)CCCC2
InChIInChI=1S/C16H20ClN3O2/c17-8-15(21)19-16-13(9-18)12-5-1-2-6-14(12)20(16)10-11-4-3-7-22-11/h11H,1-8,10H2,(H,19,21)
InChIKeyNRUFLRSCJADFRI-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.59
Rot. Bonds4

About 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide

2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide (PubChem CID 42959264) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide
PubChem CID42959264
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide
SMILESN#Cc1c2c(n(CC3CCCO3)c1NC(=O)CCl)CCCC2
InChIInChI=1S/C16H20ClN3O2/c17-8-15(21)19-16-13(9-18)12-5-1-2-6-14(12)20(16)10-11-4-3-7-22-11/h11H,1-8,10H2,(H,19,21)
InChIKeyNRUFLRSCJADFRI-UHFFFAOYSA-N
XLogP2.59
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide (CID 42959264) is 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide is N#Cc1c2c(n(CC3CCCO3)c1NC(=O)CCl)CCCC2.
What is the InChIKey of 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide?
The InChIKey is NRUFLRSCJADFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c17-8-15(21)19-16-13(9-18)12-5-1-2-6-14(12)20(16)10-11-4-3-7-22-11/h11H,1-8,10H2,(H,19,21).
What are the key properties of 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide?
2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide has a molecular weight of 321.81 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide is sourced from PubChem (CID 42959264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).