2-tert-butyl-3aH-indole;2,2-dimethylpropane

C17H27N — CID 167620076

IUPAC2-tert-butyl-3aH-indole;2,2-dimethylpropane
SMILESCC(C)(C)C.CC(C)(C)C1=CC2C=CC=CC2=N1
InChIInChI=1S/C12H15N.C5H12/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-5(2,3)4/h4-9H,1-3H3;1-4H3
InChIKeyMHVNDYUNZVIIGZ-UHFFFAOYSA-N
MW245.41 g/mol
LogP5.17
Rot. Bonds

About 2-tert-butyl-3aH-indole;2,2-dimethylpropane

2-tert-butyl-3aH-indole;2,2-dimethylpropane (PubChem CID 167620076) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 2-tert-butyl-3aH-indole;2,2-dimethylpropane.

Molecular Properties

Compound Name2-tert-butyl-3aH-indole;2,2-dimethylpropane
PubChem CID167620076
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name2-tert-butyl-3aH-indole;2,2-dimethylpropane
SMILESCC(C)(C)C.CC(C)(C)C1=CC2C=CC=CC2=N1
InChIInChI=1S/C12H15N.C5H12/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-5(2,3)4/h4-9H,1-3H3;1-4H3
InChIKeyMHVNDYUNZVIIGZ-UHFFFAOYSA-N
XLogP5.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 53405530
3-[(1-methylindazol-5-yl)methyl]-4aH-quinolin-2-one
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CID 20725133
2-propan-2-yl-3aH-benzimidazole
CID 53400241
3-[(4-piperazin-1-ylphenyl)methyl]-4aH-quinolin-2-one
CID 172637249
N-tert-butyl-6-chlorocyclohexa-2,4-dien-1-imine
CID 70258379
5-methylbicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene
CID 142275224
2-methyl-4aH-cyclohepta[b]pyridin-9-ol
CID 143770507
9-tert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 18783490
2-chloro-3-methyl-1,8a-dihydroquinoxaline
CID 163808025
1-methyl-3aH-indazol-1-ium
CID 123264848
4-cyclohepta-2,4,6-trien-1-yl-2-methyl-5-phenyl-2H-pyrrole
CID 101436731

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3aH-indole;2,2-dimethylpropane?
The IUPAC name of 2-tert-butyl-3aH-indole;2,2-dimethylpropane (CID 167620076) is 2-tert-butyl-3aH-indole;2,2-dimethylpropane.
What is the SMILES notation for 2-tert-butyl-3aH-indole;2,2-dimethylpropane?
The canonical SMILES for 2-tert-butyl-3aH-indole;2,2-dimethylpropane is CC(C)(C)C.CC(C)(C)C1=CC2C=CC=CC2=N1.
What is the InChIKey of 2-tert-butyl-3aH-indole;2,2-dimethylpropane?
The InChIKey is MHVNDYUNZVIIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C5H12/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-5(2,3)4/h4-9H,1-3H3;1-4H3.
What are the key properties of 2-tert-butyl-3aH-indole;2,2-dimethylpropane?
2-tert-butyl-3aH-indole;2,2-dimethylpropane has a molecular weight of 245.41 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3aH-indole;2,2-dimethylpropane is sourced from PubChem (CID 167620076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).