tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C18H24N2O3 — CID 10958059

IUPACtert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCOCn1c2c(c3ccccc31)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(21)19-10-9-14-13-7-5-6-8-15(13)20(12-22-4)16(14)11-19/h5-8H,9-12H2,1-4H3
InChIKeyFNVKUFZOQHVNKW-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 10958059) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
PubChem CID10958059
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCOCn1c2c(c3ccccc31)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(21)19-10-9-14-13-7-5-6-8-15(13)20(12-22-4)16(14)11-19/h5-8H,9-12H2,1-4H3
InChIKeyFNVKUFZOQHVNKW-UHFFFAOYSA-N
XLogP3.54
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 156776138
tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396686
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
CID 91052802
tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 10044224
tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 139316741
2-O-(3,3-dimethylbutyl) 9-O-(2,2,2-trichloroethyl) 3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 139974050
2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11717557
2-[8-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688844
2-methyl-1-(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)propan-1-one
CID 113089930
tert-butyl 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 10958059) is tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is COCn1c2c(c3ccccc31)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The InChIKey is FNVKUFZOQHVNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)23-17(21)19-10-9-14-13-7-5-6-8-15(13)20(12-22-4)16(14)11-19/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 10958059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).