(2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole

C13H17N — CID 167022988

IUPAC(2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole
SMILESCC(C)c1ccc2c(c1)N[C@H]1CCC21
InChIInChI=1S/C13H17N/c1-8(2)9-3-4-11-10-5-6-12(10)14-13(11)7-9/h3-4,7-8,10,12,14H,5-6H2,1-2H3/t10?,12-/m0/s1
InChIKeyYCOWOHQVLNUJIC-KFJBMODSSA-N
MW187.29 g/mol
LogP3.48
Rot. Bonds1

About (2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole

(2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole (PubChem CID 167022988) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole.

Molecular Properties

Compound Name(2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole
PubChem CID167022988
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole
SMILESCC(C)c1ccc2c(c1)N[C@H]1CCC21
InChIInChI=1S/C13H17N/c1-8(2)9-3-4-11-10-5-6-12(10)14-13(11)7-9/h3-4,7-8,10,12,14H,5-6H2,1-2H3/t10?,12-/m0/s1
InChIKeyYCOWOHQVLNUJIC-KFJBMODSSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole?
The IUPAC name of (2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole (CID 167022988) is (2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole.
What is the SMILES notation for (2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole?
The canonical SMILES for (2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole is CC(C)c1ccc2c(c1)N[C@H]1CCC21.
What is the InChIKey of (2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole?
The InChIKey is YCOWOHQVLNUJIC-KFJBMODSSA-N. The full InChI is InChI=1S/C13H17N/c1-8(2)9-3-4-11-10-5-6-12(10)14-13(11)7-9/h3-4,7-8,10,12,14H,5-6H2,1-2H3/t10?,12-/m0/s1.
What are the key properties of (2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole?
(2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole has a molecular weight of 187.29 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS)-5-propan-2-yl-2,2a,3,7b-tetrahydro-1H-cyclobuta[b]indole is sourced from PubChem (CID 167022988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).