dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate

C21H18N2O6S — CID 15466612

IUPACdimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)c2c(n(S(=O)(=O)c3ccccc3)c3ncccc23)CC1
InChIInChI=1S/C21H18N2O6S/c1-28-20(24)15-10-11-16-17(18(15)21(25)29-2)14-9-6-12-22-19(14)23(16)30(26,27)13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3
InChIKeyIBOTZKRLCSITHE-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.32
Rot. Bonds4

About dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate

dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate (PubChem CID 15466612) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate
PubChem CID15466612
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Namedimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)c2c(n(S(=O)(=O)c3ccccc3)c3ncccc23)CC1
InChIInChI=1S/C21H18N2O6S/c1-28-20(24)15-10-11-16-17(18(15)21(25)29-2)14-9-6-12-22-19(14)23(16)30(26,27)13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3
InChIKeyIBOTZKRLCSITHE-UHFFFAOYSA-N
XLogP2.32
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate?
The IUPAC name of dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate (CID 15466612) is dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate?
The canonical SMILES for dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)c2c(n(S(=O)(=O)c3ccccc3)c3ncccc23)CC1.
What is the InChIKey of dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate?
The InChIKey is IBOTZKRLCSITHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-28-20(24)15-10-11-16-17(18(15)21(25)29-2)14-9-6-12-22-19(14)23(16)30(26,27)13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3.
What are the key properties of dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate?
dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate has a molecular weight of 426.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate is sourced from PubChem (CID 15466612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).