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

C17H24N2O — CID 82746772

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone
SMILESNCCc1cccc(C(=O)N2CCC3CCCCC32)c1
InChIInChI=1S/C17H24N2O/c18-10-8-13-4-3-6-15(12-13)17(20)19-11-9-14-5-1-2-7-16(14)19/h3-4,6,12,14,16H,1-2,5,7-11,18H2
InChIKeyPFJWDMDBMHDRQS-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.59
Rot. Bonds3

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone (PubChem CID 82746772) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone
PubChem CID82746772
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone
SMILESNCCc1cccc(C(=O)N2CCC3CCCCC32)c1
InChIInChI=1S/C17H24N2O/c18-10-8-13-4-3-6-15(12-13)17(20)19-11-9-14-5-1-2-7-16(14)19/h3-4,6,12,14,16H,1-2,5,7-11,18H2
InChIKeyPFJWDMDBMHDRQS-UHFFFAOYSA-N
XLogP2.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
CID 43628135
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 51958382
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
1-[3-(2-aminoethyl)benzoyl]piperidine-4-carboxamide
CID 62593665
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
CID 82752954
3-(2-aminoethyl)-N-cyclohexylbenzamide
CID 62591538
[3-(2-aminoethyl)phenyl]-(4-ethoxypiperidin-1-yl)methanone
CID 62594027
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone (CID 82746772) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone is NCCc1cccc(C(=O)N2CCC3CCCCC32)c1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone?
The InChIKey is PFJWDMDBMHDRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c18-10-8-13-4-3-6-15(12-13)17(20)19-11-9-14-5-1-2-7-16(14)19/h3-4,6,12,14,16H,1-2,5,7-11,18H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone has a molecular weight of 272.39 g/mol, XLogP of 2.59, 3 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-[3-(2-aminoethyl)phenyl]methanone is sourced from PubChem (CID 82746772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).