2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate

C19H26N2O4 — CID 66589546

IUPAC2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate
SMILESCOC(=O)C1C=c2c3c(n(C)c2=CC1)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-9-8-16-14(11-21)13-10-12(17(22)24-5)6-7-15(13)20(16)4/h7,10,12H,6,8-9,11H2,1-5H3
InChIKeyGUDBCFSXWAVQQD-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.07
Rot. Bonds1

About 2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate

2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate (PubChem CID 66589546) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate
PubChem CID66589546
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate
SMILESCOC(=O)C1C=c2c3c(n(C)c2=CC1)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-9-8-16-14(11-21)13-10-12(17(22)24-5)6-7-15(13)20(16)4/h7,10,12H,6,8-9,11H2,1-5H3
InChIKeyGUDBCFSXWAVQQD-UHFFFAOYSA-N
XLogP1.07
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 139316741
tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 176755327
6-O-tert-butyl 2-O-methyl 3-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 58157620
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 139034369
tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86721155
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 146095040
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
tert-butyl 6,8-dimethyl-5-oxo-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 168925701
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate?
The IUPAC name of 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) is 2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate is COC(=O)C1C=c2c3c(n(C)c2=CC1)CCN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of 2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate?
The InChIKey is GUDBCFSXWAVQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-9-8-16-14(11-21)13-10-12(17(22)24-5)6-7-15(13)20(16)4/h7,10,12H,6,8-9,11H2,1-5H3.
What are the key properties of 2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate?
2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate has a molecular weight of 346.43 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 8-O-methyl 5-methyl-3,4,7,8-tetrahydro-1H-pyrido[4,3-b]indole-2,8-dicarboxylate is sourced from PubChem (CID 66589546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).