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

C42H44N4O6S — CID 158314893

IUPACbenzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)OCc4ccccc4)ccc31)CN(C)CC2.CN1CCc2[nH]c3ccc(C(=O)OCc4ccccc4)cc3c2C1
InChIInChI=1S/C22H24N2O4S.C20H20N2O2/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;1-22-10-9-19-17(12-22)16-11-15(7-8-18(16)21-19)20(23)24-13-14-5-3-2-4-6-14/h4-10,13H,3,11-12,14-15H2,1-2H3;2-8,11,21H,9-10,12-13H2,1H3
InChIKeyGODIOTJMZNOTFN-UHFFFAOYSA-N
MW732.90 g/mol
LogP6.70
Rot. Bonds8

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

benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 158314893) has the molecular formula C42H44N4O6S and a molecular weight of 732.90 g/mol. Its IUPAC name is benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[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;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID158314893
Molecular FormulaC42H44N4O6S
Molecular Weight732.90 g/mol
Exact Mass732.30
IUPAC Namebenzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)OCc4ccccc4)ccc31)CN(C)CC2.CN1CCc2[nH]c3ccc(C(=O)OCc4ccccc4)cc3c2C1
InChIInChI=1S/C22H24N2O4S.C20H20N2O2/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;1-22-10-9-19-17(12-22)16-11-15(7-8-18(16)21-19)20(23)24-13-14-5-3-2-4-6-14/h4-10,13H,3,11-12,14-15H2,1-2H3;2-8,11,21H,9-10,12-13H2,1H3
InChIKeyGODIOTJMZNOTFN-UHFFFAOYSA-N
XLogP6.70
TPSA113.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.90
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dimethylamino)ethyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 10086232
benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170318468
2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081896
benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
CID 123427505
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081876
ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 68926031
(4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 50887965
methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 30863859
tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59316069
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
benzyl 3-butoxy-4-hydroxy-1-methyl-2-oxoquinoline-6-carboxylate
CID 172794376

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;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[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;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 158314893) is benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[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;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[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;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is CCS(=O)(=O)n1c2c(c3cc(C(=O)OCc4ccccc4)ccc31)CN(C)CC2.CN1CCc2[nH]c3ccc(C(=O)OCc4ccccc4)cc3c2C1.
What is the InChIKey of benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is GODIOTJMZNOTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S.C20H20N2O2/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;1-22-10-9-19-17(12-22)16-11-15(7-8-18(16)21-19)20(23)24-13-14-5-3-2-4-6-14/h4-10,13H,3,11-12,14-15H2,1-2H3;2-8,11,21H,9-10,12-13H2,1H3.
What are the key properties of benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 732.90 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 158314893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).