tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C18H24N2O3 — CID 139316741

IUPACtert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCOc1ccc2c(c1)c1c(n2C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(21)20-9-8-16-14(11-20)13-10-12(22-5)6-7-15(13)19(16)4/h6-7,10H,8-9,11H2,1-5H3
InChIKeyYLHAUBLVIWDXCB-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.48
Rot. Bonds1

About tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 139316741) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID139316741
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCOc1ccc2c(c1)c1c(n2C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(21)20-9-8-16-14(11-20)13-10-12(22-5)6-7-15(13)19(16)4/h6-7,10H,8-9,11H2,1-5H3
InChIKeyYLHAUBLVIWDXCB-UHFFFAOYSA-N
XLogP3.48
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.48
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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Launch Full Analysis

Related Compounds

2-(4-ethoxyphenyl)-1-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 46397281
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
tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 156776138
tert-butyl 5-methyl-7-[2-oxo-4-(2-phenylethyl)piperazin-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67986818
tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide
CID 145219005
tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59316069
tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 176755327
tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 70584723
tert-butyl 7-[4-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 143833729
tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59315979
2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate
CID 66589546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 139316741) is tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is COc1ccc2c(c1)c1c(n2C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is YLHAUBLVIWDXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)23-17(21)20-9-8-16-14(11-20)13-10-12(22-5)6-7-15(13)19(16)4/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 139316741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).