tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate

C30H29N3O5S — CID 135060388

IUPACtert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate
SMILESCOc1ccc2c(c1)c1c(-c3ccccc3)c(N(c3ccccc3)S(C)(=O)=O)ncc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C30H29N3O5S/c1-30(2,3)38-29(34)32-24-17-16-22(37-4)18-23(24)27-25(32)19-31-28(26(27)20-12-8-6-9-13-20)33(39(5,35)36)21-14-10-7-11-15-21/h6-19H,1-5H3
InChIKeyCOMOVFULOGLRNT-UHFFFAOYSA-N
MW543.65 g/mol
LogP6.75
Rot. Bonds5

About tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate

tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate (PubChem CID 135060388) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate
PubChem CID135060388
Molecular FormulaC30H29N3O5S
Molecular Weight543.65 g/mol
Exact Mass543.18
IUPAC Nametert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate
SMILESCOc1ccc2c(c1)c1c(-c3ccccc3)c(N(c3ccccc3)S(C)(=O)=O)ncc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C30H29N3O5S/c1-30(2,3)38-29(34)32-24-17-16-22(37-4)18-23(24)27-25(32)19-31-28(26(27)20-12-8-6-9-13-20)33(39(5,35)36)21-14-10-7-11-15-21/h6-19H,1-5H3
InChIKeyCOMOVFULOGLRNT-UHFFFAOYSA-N
XLogP6.75
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(4-chlorophenyl)-3-(N-methylsulfonylanilino)pyrido[3,4-b]indole-9-carboxylate
CID 135059746
tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 135060381
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
CID 174682016
1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid
CID 141337724
tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 53468109
tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 66696309
tert-butyl 4-(2-methoxyphenoxy)-2-methyl-1,3-dioxopyrrolo[3,4-c]carbazole-6-carboxylate
CID 18449813
tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate
CID 102142630
tert-butyl N-[2-(7-methoxy-12,14-dioxo-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl)-2-oxoethyl]carbamate
CID 10207808
tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate
CID 139827234
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate (CID 135060388) is tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate is COc1ccc2c(c1)c1c(-c3ccccc3)c(N(c3ccccc3)S(C)(=O)=O)ncc1n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate?
The InChIKey is COMOVFULOGLRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-30(2,3)38-29(34)32-24-17-16-22(37-4)18-23(24)27-25(32)19-31-28(26(27)20-12-8-6-9-13-20)33(39(5,35)36)21-14-10-7-11-15-21/h6-19H,1-5H3.
What are the key properties of tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate?
tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate has a molecular weight of 543.65 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methoxy-3-(N-methylsulfonylanilino)-4-phenylpyrido[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 135060388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).