6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole

C17H24N2 — CID 84742334

IUPAC6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1(C)Cc2c([nH]c3ccc(C(C)(C)C)cc23)CN1
InChIInChI=1S/C17H24N2/c1-16(2,3)11-6-7-14-12(8-11)13-9-17(4,5)18-10-15(13)19-14/h6-8,18-19H,9-10H2,1-5H3
InChIKeyTWSPKUNQJPRWFD-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.89
Rot. Bonds

About 6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole

6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 84742334) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID84742334
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1(C)Cc2c([nH]c3ccc(C(C)(C)C)cc23)CN1
InChIInChI=1S/C17H24N2/c1-16(2,3)11-6-7-14-12(8-11)13-9-17(4,5)18-10-15(13)19-14/h6-8,18-19H,9-10H2,1-5H3
InChIKeyTWSPKUNQJPRWFD-UHFFFAOYSA-N
XLogP3.89
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole (CID 84742334) is 6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole is CC1(C)Cc2c([nH]c3ccc(C(C)(C)C)cc23)CN1.
What is the InChIKey of 6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is TWSPKUNQJPRWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-16(2,3)11-6-7-14-12(8-11)13-9-17(4,5)18-10-15(13)19-14/h6-8,18-19H,9-10H2,1-5H3.
What are the key properties of 6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 256.39 g/mol, XLogP of 3.89, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 84742334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).