3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole

C17H30N2 — CID 142809997

IUPAC3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCN1CCCCC(CC2=CNC3CCCCC23)CC1
InChIInChI=1S/C17H30N2/c1-19-10-5-4-6-14(9-11-19)12-15-13-18-17-8-3-2-7-16(15)17/h13-14,16-18H,2-12H2,1H3
InChIKeyPIYSEBINVQAHBP-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.54
Rot. Bonds2

About 3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole

3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 142809997) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID142809997
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESCN1CCCCC(CC2=CNC3CCCCC23)CC1
InChIInChI=1S/C17H30N2/c1-19-10-5-4-6-14(9-11-19)12-15-13-18-17-8-3-2-7-16(15)17/h13-14,16-18H,2-12H2,1H3
InChIKeyPIYSEBINVQAHBP-UHFFFAOYSA-N
XLogP3.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 142809997) is 3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole is CN1CCCCC(CC2=CNC3CCCCC23)CC1.
What is the InChIKey of 3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is PIYSEBINVQAHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-19-10-5-4-6-14(9-11-19)12-15-13-18-17-8-3-2-7-16(15)17/h13-14,16-18H,2-12H2,1H3.
What are the key properties of 3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole?
3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 262.44 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylazocan-4-yl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 142809997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).