2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole

C16H22N2 — CID 174173668

IUPAC2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole
SMILESCC1CC2=C(CN1C(C)(C)C)N=C1C=CCC=C12
InChIInChI=1S/C16H22N2/c1-11-9-13-12-7-5-6-8-14(12)17-15(13)10-18(11)16(2,3)4/h6-8,11H,5,9-10H2,1-4H3
InChIKeyVPOODSWNLCFJPO-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.47
Rot. Bonds

About 2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole

2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole (PubChem CID 174173668) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole
PubChem CID174173668
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole
SMILESCC1CC2=C(CN1C(C)(C)C)N=C1C=CCC=C12
InChIInChI=1S/C16H22N2/c1-11-9-13-12-7-5-6-8-14(12)17-15(13)10-18(11)16(2,3)4/h6-8,11H,5,9-10H2,1-4H3
InChIKeyVPOODSWNLCFJPO-UHFFFAOYSA-N
XLogP3.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole (CID 174173668) is 2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole is CC1CC2=C(CN1C(C)(C)C)N=C1C=CCC=C12.
What is the InChIKey of 2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole?
The InChIKey is VPOODSWNLCFJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-11-9-13-12-7-5-6-8-14(12)17-15(13)10-18(11)16(2,3)4/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of 2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole?
2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole has a molecular weight of 242.37 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methyl-1,3,4,6-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 174173668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).