tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C28H34N2O7S — CID 10076020

IUPACtert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCOC(=O)C(C(OS(C)(=O)=O)c1ccccc1)C1c2c(c3ccccc3n2C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H34N2O7S/c1-28(2,3)36-27(32)30-17-16-20-19-14-10-11-15-21(19)29(4)23(20)24(30)22(26(31)35-5)25(37-38(6,33)34)18-12-8-7-9-13-18/h7-15,22,24-25H,16-17H2,1-6H3
InChIKeyREGYGWZBNLCLQA-UHFFFAOYSA-N
MW542.65 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 10076020) has the molecular formula C28H34N2O7S and a molecular weight of 542.65 g/mol. Its IUPAC name is tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
PubChem CID10076020
Molecular FormulaC28H34N2O7S
Molecular Weight542.65 g/mol
Exact Mass542.21
IUPAC Nametert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCOC(=O)C(C(OS(C)(=O)=O)c1ccccc1)C1c2c(c3ccccc3n2C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H34N2O7S/c1-28(2,3)36-27(32)30-17-16-20-19-14-10-11-15-21(19)29(4)23(20)24(30)22(26(31)35-5)25(37-38(6,33)34)18-12-8-7-9-13-18/h7-15,22,24-25H,16-17H2,1-6H3
InChIKeyREGYGWZBNLCLQA-UHFFFAOYSA-N
XLogP4.52
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 9-(benzenesulfonyl)-1-(1-methoxy-3-methylsulfonyloxy-1-oxopent-4-en-2-yl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11758547
tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11755086
ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate
CID 101179339
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 11395476
tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate
CID 102493595
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 85409758
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
1,9-dimethyl-2-[(3E)-4-phenylbuta-1,3-dien-2-yl]-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 23391962
tert-butyl 2-[(1S,2S)-2-(2-fluorophenyl)-1-methylsulfonyloxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 175178356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 10076020) is tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is COC(=O)C(C(OS(C)(=O)=O)c1ccccc1)C1c2c(c3ccccc3n2C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The InChIKey is REGYGWZBNLCLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7S/c1-28(2,3)36-27(32)30-17-16-20-19-14-10-11-15-21(19)29(4)23(20)24(30)22(26(31)35-5)25(37-38(6,33)34)18-12-8-7-9-13-18/h7-15,22,24-25H,16-17H2,1-6H3.
What are the key properties of tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 542.65 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(1-methoxy-3-methylsulfonyloxy-1-oxo-3-phenylpropan-2-yl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 10076020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).