2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone

C15H21N3O — CID 82747271

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)N2CCC3CCCCC32)c1
InChIInChI=1S/C15H21N3O/c16-12-7-11(8-13(17)9-12)15(19)18-6-5-10-3-1-2-4-14(10)18/h7-10,14H,1-6,16-17H2
InChIKeyYKWQREWVISVCSV-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.26
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone (PubChem CID 82747271) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
PubChem CID82747271
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)N2CCC3CCCCC32)c1
InChIInChI=1S/C15H21N3O/c16-12-7-11(8-13(17)9-12)15(19)18-6-5-10-3-1-2-4-14(10)18/h7-10,14H,1-6,16-17H2
InChIKeyYKWQREWVISVCSV-UHFFFAOYSA-N
XLogP2.26
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
CID 61108376
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-methylphenyl)methanone
CID 102725157
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-chlorophenyl)methanone
CID 102725169
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,5-diaminophenyl)methanone
CID 61108164
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,6-dichloro-4-pyridinyl)methanone
CID 78989284
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone
CID 82752821
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
CID 82752954
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone
CID 102725149
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
CID 82746670

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone (CID 82747271) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone is Nc1cc(N)cc(C(=O)N2CCC3CCCCC32)c1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone?
The InChIKey is YKWQREWVISVCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-12-7-11(8-13(17)9-12)15(19)18-6-5-10-3-1-2-4-14(10)18/h7-10,14H,1-6,16-17H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone has a molecular weight of 259.35 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone is sourced from PubChem (CID 82747271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).