2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone

C17H30N2O — CID 82747221

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone
SMILESNCC1(C(=O)N2CCC3CCCCC32)CCCCCC1
InChIInChI=1S/C17H30N2O/c18-13-17(10-5-1-2-6-11-17)16(20)19-12-9-14-7-3-4-8-15(14)19/h14-15H,1-13,18H2
InChIKeyVTPVFUVYUUIGSN-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.08
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone (PubChem CID 82747221) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone
PubChem CID82747221
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone
SMILESNCC1(C(=O)N2CCC3CCCCC32)CCCCCC1
InChIInChI=1S/C17H30N2O/c18-13-17(10-5-1-2-6-11-17)16(20)19-12-9-14-7-3-4-8-15(14)19/h14-15H,1-13,18H2
InChIKeyVTPVFUVYUUIGSN-UHFFFAOYSA-N
XLogP3.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(aminomethyl)oxan-4-yl]-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 115439257
3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl-(1-aminocyclopropyl)methanone
CID 130991613
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1-aminocyclopentyl)ethanone
CID 82746412
1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195078
[1-(aminomethyl)cyclobutyl]-(2-methylazepan-1-yl)methanone
CID 80599736
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-methylpiperidin-2-yl)methanone
CID 104597165
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobutan-1-one
CID 81433954
1-[1-(aminomethyl)cycloheptanecarbonyl]-2-methylpiperidine-4-carboxylic acid
CID 106743006
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-aminopentan-1-one
CID 82746635
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminooxolan-3-yl)methanone
CID 82746951
[1-(aminomethyl)cycloheptyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62480619

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone (CID 82747221) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone is NCC1(C(=O)N2CCC3CCCCC32)CCCCCC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone?
The InChIKey is VTPVFUVYUUIGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c18-13-17(10-5-1-2-6-11-17)16(20)19-12-9-14-7-3-4-8-15(14)19/h14-15H,1-13,18H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone has a molecular weight of 278.44 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(aminomethyl)cycloheptyl]methanone is sourced from PubChem (CID 82747221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).