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

C25H28N2O6S — CID 11755086

IUPACtert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCOC(=O)CC1c2c(c3ccccc3n2S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N2O6S/c1-25(2,3)33-24(29)26-15-14-19-18-12-8-9-13-20(18)27(23(19)21(26)16-22(28)32-4)34(30,31)17-10-6-5-7-11-17/h5-13,21H,14-16H2,1-4H3
InChIKeyNYRKXCFQPBNUDS-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.28
Rot. Bonds4

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

tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 11755086) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
PubChem CID11755086
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Nametert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCOC(=O)CC1c2c(c3ccccc3n2S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N2O6S/c1-25(2,3)33-24(29)26-15-14-19-18-12-8-9-13-20(18)27(23(19)21(26)16-22(28)32-4)34(30,31)17-10-6-5-7-11-17/h5-13,21H,14-16H2,1-4H3
InChIKeyNYRKXCFQPBNUDS-UHFFFAOYSA-N
XLogP4.28
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 11395476
14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate
CID 15319054
tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate
CID 11080394
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
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
1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]-4-[(2-methylpropan-2-yl)oxy]butan-2-one
CID 135005400
methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
CID 102277029
methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 42604682
tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422689
(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 11755086) is tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is COC(=O)CC1c2c(c3ccccc3n2S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The InChIKey is NYRKXCFQPBNUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-25(2,3)33-24(29)26-15-14-19-18-12-8-9-13-20(18)27(23(19)21(26)16-22(28)32-4)34(30,31)17-10-6-5-7-11-17/h5-13,21H,14-16H2,1-4H3.
What are the key properties of tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11755086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).