2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C17H31N3 — CID 63151265

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESC1CCC2NC(CN3CCCN4CCCC4C3)CC2C1
InChIInChI=1S/C17H31N3/c1-2-7-17-14(5-1)11-15(18-17)12-19-8-4-10-20-9-3-6-16(20)13-19/h14-18H,1-13H2
InChIKeyHNOJSLDVSSNDFZ-UHFFFAOYSA-N
MW277.46 g/mol
LogP2.08
Rot. Bonds2

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 63151265) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID63151265
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESC1CCC2NC(CN3CCCN4CCCC4C3)CC2C1
InChIInChI=1S/C17H31N3/c1-2-7-17-14(5-1)11-15(18-17)12-19-8-4-10-20-9-3-6-16(20)13-19/h14-18H,1-13H2
InChIKeyHNOJSLDVSSNDFZ-UHFFFAOYSA-N
XLogP2.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 63151265) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is C1CCC2NC(CN3CCCN4CCCC4C3)CC2C1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is HNOJSLDVSSNDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-2-7-17-14(5-1)11-15(18-17)12-19-8-4-10-20-9-3-6-16(20)13-19/h14-18H,1-13H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 277.46 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 63151265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).