5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole

C13H21N — CID 158199397

IUPAC5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole
SMILESCC1=C2CC(C(C)(C)C)CCC2=NC1
InChIInChI=1S/C13H21N/c1-9-8-14-12-6-5-10(7-11(9)12)13(2,3)4/h10H,5-8H2,1-4H3
InChIKeyYZJWQCKXWHTKTQ-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.60
Rot. Bonds

About 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole

5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole (PubChem CID 158199397) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole
PubChem CID158199397
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole
SMILESCC1=C2CC(C(C)(C)C)CCC2=NC1
InChIInChI=1S/C13H21N/c1-9-8-14-12-6-5-10(7-11(9)12)13(2,3)4/h10H,5-8H2,1-4H3
InChIKeyYZJWQCKXWHTKTQ-UHFFFAOYSA-N
XLogP3.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 20604071
5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
CID 58394762
5-cyclohexyl-3-methyl-2H-pyrrole
CID 59087183
7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
CID 67124117
3-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
CID 89639578
4-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole
CID 122694989
5-tert-butyl-4-(2,3,3-trimethylbutan-2-yl)-2H-pyrrole
CID 122694994
(3aR,7aS)-N,3,3a,7,7-pentamethyl-4,5,6,7a-tetrahydroinden-1-imine
CID 122705367
4-ethyl-3-(4-ethylcyclohexyl)-5-methyl-2H-pyrrole
CID 135138849
4-hexyl-4,5,6,7-tetrahydro-2H-indole
CID 140967568
ethane;7-methyl-4,5,6,7-tetrahydro-2H-indole;propane
CID 142124043
N-methyl-3-propan-2-ylidenespiro[4.5]decan-4-imine
CID 144426733

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole?
The IUPAC name of 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole (CID 158199397) is 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole.
What is the SMILES notation for 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole?
The canonical SMILES for 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole is CC1=C2CC(C(C)(C)C)CCC2=NC1.
What is the InChIKey of 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole?
The InChIKey is YZJWQCKXWHTKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-9-8-14-12-6-5-10(7-11(9)12)13(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole?
5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole has a molecular weight of 191.32 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indole is sourced from PubChem (CID 158199397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).