tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C17H22N2O2 — CID 59327571

IUPACtert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C17H22N2O2/c1-11-5-6-14-12(9-11)13-10-19(8-7-15(13)18-14)16(20)21-17(2,3)4/h5-6,9,18H,7-8,10H2,1-4H3
InChIKeyDPZVCTUREBJLTG-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.77
Rot. Bonds

About tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 59327571) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID59327571
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nametert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C17H22N2O2/c1-11-5-6-14-12(9-11)13-10-19(8-7-15(13)18-14)16(20)21-17(2,3)4/h5-6,9,18H,7-8,10H2,1-4H3
InChIKeyDPZVCTUREBJLTG-UHFFFAOYSA-N
XLogP3.77
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.77
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

Luzindole
CID 122162
3-((Dimethylamino)methyl)-2-methylindole
CID 181513
2-methyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 97424
1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2,8-dimethyl-
CID 209291
8-methyl-1H,2H,3H,4H,5H-pyrido(4,3-b)indole hydrochloride
CID 21510419
Isoechinulin B
CID 44445556
2-(2,6-dimethylpyridin-4-yl)-3-isopropyl-5-(piperidin-4-yl)-1H-indole
CID 134329228
ethyl 8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 2937007
2-Ethyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 588824
Tardioxopiperazine A
CID 10810596
(+-)-Quebrachamine
CID 624708
N-pentanoyl-2-benzyltryptamine
CID 3467177

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 59327571) is tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is Cc1ccc2[nH]c3c(c2c1)CN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is DPZVCTUREBJLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-5-6-14-12(9-11)13-10-19(8-7-15(13)18-14)16(20)21-17(2,3)4/h5-6,9,18H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 59327571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).