6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C15H20N2 — CID 59436669

IUPAC6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(C)(C)c1ccc2[nH]c3c(c2c1)CCNC3
InChIInChI=1S/C15H20N2/c1-15(2,3)10-4-5-13-12(8-10)11-6-7-16-9-14(11)17-13/h4-5,8,16-17H,6-7,9H2,1-3H3
InChIKeySFHFVVHKZWPSDX-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.11
Rot. Bonds

About 6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 59436669) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID59436669
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(C)(C)c1ccc2[nH]c3c(c2c1)CCNC3
InChIInChI=1S/C15H20N2/c1-15(2,3)10-4-5-13-12(8-10)11-6-7-16-9-14(11)17-13/h4-5,8,16-17H,6-7,9H2,1-3H3
InChIKeySFHFVVHKZWPSDX-UHFFFAOYSA-N
XLogP3.11
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.11
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-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 59436669) is 6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CC(C)(C)c1ccc2[nH]c3c(c2c1)CCNC3.
What is the InChIKey of 6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is SFHFVVHKZWPSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-15(2,3)10-4-5-13-12(8-10)11-6-7-16-9-14(11)17-13/h4-5,8,16-17H,6-7,9H2,1-3H3.
What are the key properties of 6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 228.34 g/mol, XLogP of 3.11, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 59436669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).