(3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole

C12H23N — CID 130978480

IUPAC(3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCC(C)N1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H23N/c1-3-10(2)13-9-8-11-6-4-5-7-12(11)13/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m1/s1
InChIKeyMFVWKMKQGCPWNF-PQDIPPBSSA-N
MW181.32 g/mol
LogP3.05
Rot. Bonds2

About (3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole

(3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 130978480) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name(3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID130978480
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCC(C)N1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H23N/c1-3-10(2)13-9-8-11-6-4-5-7-12(11)13/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m1/s1
InChIKeyMFVWKMKQGCPWNF-PQDIPPBSSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

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Related Compounds

1-butan-2-yl-2-cyclopropylpyrrolidine
CID 131083099
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propyl]pentan-3-amine
CID 82753424
2-butan-2-yl-2-azabicyclo[3.1.0]hexane
CID 130976839
1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 58339116
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pentan-1-amine
CID 82751497
1-butan-2-yl-2-cyclohexylpiperazine
CID 79444200
3-(1-butan-2-ylpyrrolidin-2-yl)piperidine
CID 66272787
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pentan-1-amine
CID 82747112
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 82749943
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid
CID 82752804
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-propan-2-ylbutan-1-amine
CID 62432597
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine
CID 102726022

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of (3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 130978480) is (3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for (3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for (3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole is CCC(C)N1CC[C@H]2CCCC[C@H]21.
What is the InChIKey of (3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is MFVWKMKQGCPWNF-PQDIPPBSSA-N. The full InChI is InChI=1S/C12H23N/c1-3-10(2)13-9-8-11-6-4-5-7-12(11)13/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m1/s1.
What are the key properties of (3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole?
(3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 181.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-butan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 130978480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).