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

C16H22N2 — CID 82497329

IUPAC6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCn1c2c(c3cc(C(C)(C)C)ccc31)CCNC2
InChIInChI=1S/C16H22N2/c1-16(2,3)11-5-6-14-13(9-11)12-7-8-17-10-15(12)18(14)4/h5-6,9,17H,7-8,10H2,1-4H3
InChIKeyJNIQLCIQSVAXIA-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.12
Rot. Bonds

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

6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (PubChem CID 82497329) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
PubChem CID82497329
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCn1c2c(c3cc(C(C)(C)C)ccc31)CCNC2
InChIInChI=1S/C16H22N2/c1-16(2,3)11-5-6-14-13(9-11)12-7-8-17-10-15(12)18(14)4/h5-6,9,17H,7-8,10H2,1-4H3
InChIKeyJNIQLCIQSVAXIA-UHFFFAOYSA-N
XLogP3.12
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-6-ol
CID 83881219
8-tert-butyl-3,3,5-trimethyl-2,4-dihydro-1H-pyrido[4,3-b]indole
CID 84743131
8-ethyl-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 82492833
6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 59436669
3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole
CID 84646915
N-(2-aminoethyl)-6-tert-butyl-9-methyl-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 84613081
2,5-ditert-butyl-1,3-dimethylindole
CID 59882822
5-bromo-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 83902348
(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)methanamine
CID 82048401
8-methoxy-5-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-10-one
CID 66485037
5-tert-butyl-1-methyl-3-piperidin-4-ylindole
CID 58080359
6-hydroxy-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid
CID 69420432

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (CID 82497329) is 6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is Cn1c2c(c3cc(C(C)(C)C)ccc31)CCNC2.
What is the InChIKey of 6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The InChIKey is JNIQLCIQSVAXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-16(2,3)11-5-6-14-13(9-11)12-7-8-17-10-15(12)18(14)4/h5-6,9,17H,7-8,10H2,1-4H3.
What are the key properties of 6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole has a molecular weight of 242.37 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 82497329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).