tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate

C29H26ClN3O4S — CID 135059746

IUPACtert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2c(-c3ccc(Cl)cc3)c(N(c3ccccc3)S(C)(=O)=O)ncc21
InChIInChI=1S/C29H26ClN3O4S/c1-29(2,3)37-28(34)32-23-13-9-8-12-22(23)26-24(32)18-31-27(25(26)19-14-16-20(30)17-15-19)33(38(4,35)36)21-10-6-5-7-11-21/h5-18H,1-4H3
InChIKeyRHCRNMUAVUQLKD-UHFFFAOYSA-N
MW548.06 g/mol
LogP7.39
Rot. Bonds4

About tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate

tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate (PubChem CID 135059746) has the molecular formula C29H26ClN3O4S and a molecular weight of 548.06 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate
PubChem CID135059746
Molecular FormulaC29H26ClN3O4S
Molecular Weight548.06 g/mol
Exact Mass547.13
IUPAC Nametert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2c(-c3ccc(Cl)cc3)c(N(c3ccccc3)S(C)(=O)=O)ncc21
InChIInChI=1S/C29H26ClN3O4S/c1-29(2,3)37-28(34)32-23-13-9-8-12-22(23)26-24(32)18-31-27(25(26)19-14-16-20(30)17-15-19)33(38(4,35)36)21-10-6-5-7-11-21/h5-18H,1-4H3
InChIKeyRHCRNMUAVUQLKD-UHFFFAOYSA-N
XLogP7.39
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.06
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 135060388
tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 135060381
tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 53468109
2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
CID 174682016
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
CID 87196457
tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate
CID 11080394
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
CID 91052802
tert-butyl 3-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 141375007

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate (CID 135059746) is tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate is CC(C)(C)OC(=O)n1c2ccccc2c2c(-c3ccc(Cl)cc3)c(N(c3ccccc3)S(C)(=O)=O)ncc21.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate?
The InChIKey is RHCRNMUAVUQLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O4S/c1-29(2,3)37-28(34)32-23-13-9-8-12-22(23)26-24(32)18-31-27(25(26)19-14-16-20(30)17-15-19)33(38(4,35)36)21-10-6-5-7-11-21/h5-18H,1-4H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate?
tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate has a molecular weight of 548.06 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 135059746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).