methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate

C19H18N2O4S — CID 46912078

IUPACmethyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate
SMILESCOC(=O)C1CCCc2c1n(S(=O)(=O)c1ccccc1)c1ncccc21
InChIInChI=1S/C19H18N2O4S/c1-25-19(22)16-10-5-9-14-15-11-6-12-20-18(15)21(17(14)16)26(23,24)13-7-3-2-4-8-13/h2-4,6-8,11-12,16H,5,9-10H2,1H3
InChIKeyUULRBWAKCCDXMC-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.87
Rot. Bonds3

About methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate

methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate (PubChem CID 46912078) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate
PubChem CID46912078
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate
SMILESCOC(=O)C1CCCc2c1n(S(=O)(=O)c1ccccc1)c1ncccc21
InChIInChI=1S/C19H18N2O4S/c1-25-19(22)16-10-5-9-14-15-11-6-12-20-18(15)21(17(14)16)26(23,24)13-7-3-2-4-8-13/h2-4,6-8,11-12,16H,5,9-10H2,1H3
InChIKeyUULRBWAKCCDXMC-UHFFFAOYSA-N
XLogP2.87
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate?
The IUPAC name of methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate (CID 46912078) is methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate is COC(=O)C1CCCc2c1n(S(=O)(=O)c1ccccc1)c1ncccc21.
What is the InChIKey of methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate?
The InChIKey is UULRBWAKCCDXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-25-19(22)16-10-5-9-14-15-11-6-12-20-18(15)21(17(14)16)26(23,24)13-7-3-2-4-8-13/h2-4,6-8,11-12,16H,5,9-10H2,1H3.
What are the key properties of methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate?
methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate is sourced from PubChem (CID 46912078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).