methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate

C30H21N3O5S — CID 58790761

IUPACmethyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccccc5)cc4c3c2-c2ccncc2)cc1
InChIInChI=1S/C30H21N3O5S/c1-37-30(34)21-9-7-19(8-10-21)25-18-32-29-28(27(25)20-13-15-31-16-14-20)24-17-22(11-12-26(24)33-29)38-39(35,36)23-5-3-2-4-6-23/h2-18H,1H3,(H,32,33)
InChIKeyJZEHFQSDPVVGGB-UHFFFAOYSA-N
MW535.58 g/mol
LogP6.00
Rot. Bonds6

About methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate

methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate (PubChem CID 58790761) has the molecular formula C30H21N3O5S and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate
PubChem CID58790761
Molecular FormulaC30H21N3O5S
Molecular Weight535.58 g/mol
Exact Mass535.12
IUPAC Namemethyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccccc5)cc4c3c2-c2ccncc2)cc1
InChIInChI=1S/C30H21N3O5S/c1-37-30(34)21-9-7-19(8-10-21)25-18-32-29-28(27(25)20-13-15-31-16-14-20)24-17-22(11-12-26(24)33-29)38-39(35,36)23-5-3-2-4-6-23/h2-18H,1H3,(H,32,33)
InChIKeyJZEHFQSDPVVGGB-UHFFFAOYSA-N
XLogP6.00
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The IUPAC name of methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate (CID 58790761) is methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate is COC(=O)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccccc5)cc4c3c2-c2ccncc2)cc1.
What is the InChIKey of methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The InChIKey is JZEHFQSDPVVGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O5S/c1-37-30(34)21-9-7-19(8-10-21)25-18-32-29-28(27(25)20-13-15-31-16-14-20)24-17-22(11-12-26(24)33-29)38-39(35,36)23-5-3-2-4-6-23/h2-18H,1H3,(H,32,33).
What are the key properties of methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate has a molecular weight of 535.58 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(benzenesulfonyloxy)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-3-yl]benzoate is sourced from PubChem (CID 58790761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).