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

C29H34N2O9S2 — CID 11758547

IUPACtert-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
SMILESC=CC(OS(C)(=O)=O)C(C(=O)OC)C1c2c(c3ccccc3n2S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H34N2O9S2/c1-7-23(40-41(6,34)35)24(27(32)38-5)26-25-21(17-18-30(26)28(33)39-29(2,3)4)20-15-11-12-16-22(20)31(25)42(36,37)19-13-9-8-10-14-19/h7-16,23-24,26H,1,17-18H2,2-6H3
InChIKeyDWMGHSAISRVOSU-UHFFFAOYSA-N
MW618.73 g/mol
LogP4.03
Rot. Bonds8

About 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

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 (PubChem CID 11758547) has the molecular formula C29H34N2O9S2 and a molecular weight of 618.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11758547
Molecular FormulaC29H34N2O9S2
Molecular Weight618.73 g/mol
Exact Mass618.17
IUPAC Nametert-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
SMILESC=CC(OS(C)(=O)=O)C(C(=O)OC)C1c2c(c3ccccc3n2S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H34N2O9S2/c1-7-23(40-41(6,34)35)24(27(32)38-5)26-25-21(17-18-30(26)28(33)39-29(2,3)4)20-15-11-12-16-22(20)31(25)42(36,37)19-13-9-8-10-14-19/h7-16,23-24,26H,1,17-18H2,2-6H3
InChIKeyDWMGHSAISRVOSU-UHFFFAOYSA-N
XLogP4.03
TPSA138.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 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 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 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
tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11755086
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
ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate
CID 101179339
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
tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate
CID 11080394
(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
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 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 15953557
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
CID 134871262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(OS(C)(=O)=O)C(C(=O)OC)C1c2c(c3ccccc3n2S(=O)(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is DWMGHSAISRVOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O9S2/c1-7-23(40-41(6,34)35)24(27(32)38-5)26-25-21(17-18-30(26)28(33)39-29(2,3)4)20-15-11-12-16-22(20)31(25)42(36,37)19-13-9-8-10-14-19/h7-16,23-24,26H,1,17-18H2,2-6H3.
What are the key properties of 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?
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 has a molecular weight of 618.73 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11758547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).