benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate

C22H24N2O4S — CID 59315880

IUPACbenzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)OCc4ccccc4)ccc31)CN(C)CC2
InChIInChI=1S/C22H24N2O4S/c1-3-29(26,27)24-20-10-9-17(22(25)28-15-16-7-5-4-6-8-16)13-18(20)19-14-23(2)12-11-21(19)24/h4-10,13H,3,11-12,14-15H2,1-2H3
InChIKeyNWNAPFQGJDONQB-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.18
Rot. Bonds5

About benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate

benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate (PubChem CID 59315880) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namebenzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
PubChem CID59315880
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namebenzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)OCc4ccccc4)ccc31)CN(C)CC2
InChIInChI=1S/C22H24N2O4S/c1-3-29(26,27)24-20-10-9-17(22(25)28-15-16-7-5-4-6-8-16)13-18(20)19-14-23(2)12-11-21(19)24/h4-10,13H,3,11-12,14-15H2,1-2H3
InChIKeyNWNAPFQGJDONQB-UHFFFAOYSA-N
XLogP3.18
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate (CID 59315880) is benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate is CCS(=O)(=O)n1c2c(c3cc(C(=O)OCc4ccccc4)ccc31)CN(C)CC2.
What is the InChIKey of benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
The InChIKey is NWNAPFQGJDONQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-29(26,27)24-20-10-9-17(22(25)28-15-16-7-5-4-6-8-16)13-18(20)19-14-23(2)12-11-21(19)24/h4-10,13H,3,11-12,14-15H2,1-2H3.
What are the key properties of benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 59315880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).