methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate

C29H26N2O7S — CID 50936648

IUPACmethyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n(S(=O)(=O)c3ccc(C)cc3)c2c(-c2ccc(C(=O)OC(C)(C)C)o2)n1
InChIInChI=1S/C29H26N2O7S/c1-17-10-12-18(13-11-17)39(34,35)31-22-9-7-6-8-19(22)20-16-21(27(32)36-5)30-25(26(20)31)23-14-15-24(37-23)28(33)38-29(2,3)4/h6-16H,1-5H3
InChIKeyUFRQFVMSCZOZMC-UHFFFAOYSA-N
MW546.60 g/mol
LogP5.74
Rot. Bonds5

About methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate

methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 50936648) has the molecular formula C29H26N2O7S and a molecular weight of 546.60 g/mol. Its IUPAC name is methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID50936648
Molecular FormulaC29H26N2O7S
Molecular Weight546.60 g/mol
Exact Mass546.15
IUPAC Namemethyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n(S(=O)(=O)c3ccc(C)cc3)c2c(-c2ccc(C(=O)OC(C)(C)C)o2)n1
InChIInChI=1S/C29H26N2O7S/c1-17-10-12-18(13-11-17)39(34,35)31-22-9-7-6-8-19(22)20-16-21(27(32)36-5)30-25(26(20)31)23-14-15-24(37-23)28(33)38-29(2,3)4/h6-16H,1-5H3
InChIKeyUFRQFVMSCZOZMC-UHFFFAOYSA-N
XLogP5.74
TPSA117.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 50936880
tert-butyl 9-(4-methylphenyl)sulfonylfuro[2,3-b]carbazole-2-carboxylate
CID 50936709
methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate
CID 44631751
3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole
CID 132547779
methyl 1,4-dimethyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 135033650
methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
CID 135033651
methyl 9-methyl-1-phenylpyrido[3,4-b]indole-3-carboxylate
CID 11267059
methyl 5-butyl-11-methyl-12-(4-methylphenyl)sulfonylindolo[2,3-a]carbazole-6-carboxylate
CID 11813524
methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 11737244
N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 138983524
tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate
CID 11080394
1-[3-(5-tert-butylfuran-2-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]-4,4-dimethylpentan-3-one
CID 101451800

Frequently Asked Questions

What is the IUPAC name of methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate (CID 50936648) is methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c3ccccc3n(S(=O)(=O)c3ccc(C)cc3)c2c(-c2ccc(C(=O)OC(C)(C)C)o2)n1.
What is the InChIKey of methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UFRQFVMSCZOZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7S/c1-17-10-12-18(13-11-17)39(34,35)31-22-9-7-6-8-19(22)20-16-21(27(32)36-5)30-25(26(20)31)23-14-15-24(37-23)28(33)38-29(2,3)4/h6-16H,1-5H3.
What are the key properties of methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate?
methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 546.60 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 50936648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).