tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C18H24N2O6S2 — CID 69206345

IUPACtert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3cc(S(C)(=O)=O)cc(S(C)(=O)=O)c3c2C1
InChIInChI=1S/C18H24N2O6S2/c1-18(2,3)26-17(21)20-7-6-13-12(10-20)16-14(19-13)8-11(27(4,22)23)9-15(16)28(5,24)25/h8-9,19H,6-7,10H2,1-5H3
InChIKeyXRZBGCYBTOHYJD-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 69206345) has the molecular formula C18H24N2O6S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID69206345
Molecular FormulaC18H24N2O6S2
Molecular Weight428.53 g/mol
Exact Mass428.11
IUPAC Nametert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3cc(S(C)(=O)=O)cc(S(C)(=O)=O)c3c2C1
InChIInChI=1S/C18H24N2O6S2/c1-18(2,3)26-17(21)20-7-6-13-12(10-20)16-14(19-13)8-11(27(4,22)23)9-15(16)28(5,24)25/h8-9,19H,6-7,10H2,1-5H3
InChIKeyXRZBGCYBTOHYJD-UHFFFAOYSA-N
XLogP2.27
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 68591101
tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 59315897
tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
CID 82666899
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
tert-butyl 3-(cyclopropylamino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866831
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid
CID 155970550
tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 122580752
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 50986433
tert-butyl 10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 155117362
tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 86663112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 69206345) is tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3cc(S(C)(=O)=O)cc(S(C)(=O)=O)c3c2C1.
What is the InChIKey of tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is XRZBGCYBTOHYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S2/c1-18(2,3)26-17(21)20-7-6-13-12(10-20)16-14(19-13)8-11(27(4,22)23)9-15(16)28(5,24)25/h8-9,19H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 69206345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).