sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate

C20H21N2NaO2 — CID 44585344

IUPACsodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate
SMILESO=C([O-])Cc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)CC[C@@H]1N2.[Na+]
InChIInChI=1S/C20H22N2O2.Na/c23-20(24)11-15-6-7-18-16(10-15)17-13-22(9-8-19(17)21-18)12-14-4-2-1-3-5-14;/h1-7,10,17,19,21H,8-9,11-13H2,(H,23,24);/q;+1/p-1/t17-,19-;/m0./s1
InChIKeyVMLIMOJFSVSHPK-QQTWVUFVSA-M
MW344.39 g/mol
LogP-1.23
Rot. Bonds4

About sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate

sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate (PubChem CID 44585344) has the molecular formula C20H21N2NaO2 and a molecular weight of 344.39 g/mol. Its IUPAC name is sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate
PubChem CID44585344
Molecular FormulaC20H21N2NaO2
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Namesodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate
SMILESO=C([O-])Cc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)CC[C@@H]1N2.[Na+]
InChIInChI=1S/C20H22N2O2.Na/c23-20(24)11-15-6-7-18-16(10-15)17-13-22(9-8-19(17)21-18)12-14-4-2-1-3-5-14;/h1-7,10,17,19,21H,8-9,11-13H2,(H,23,24);/q;+1/p-1/t17-,19-;/m0./s1
InChIKeyVMLIMOJFSVSHPK-QQTWVUFVSA-M
XLogP-1.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate with MolForge

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Related Compounds

2-Phenyl-1-[5-[2-(piperidin-4-ylmethylamino)cyclopropyl]-2,3-dihydroindol-1-yl]ethanone
CID 132240608
2-Phenyl-N-[(1-propanoyl-2,3-dihydro-1H-indol-5-YL)methyl]butanamide
CID 16033283
2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid
CID 165112680
DP 1031
CID 10078742
potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate
CID 44585342
methyl (1R,2R,10R,12S,13R,17S)-5,12,13,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-4,6,8,16(20)-tetraene-17-carboxylate
CID 76321560
methyl (1R,2R,10R,12S,13R,17S)-7-fluoro-12,13,17-trimethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-4(9),5,7,16(20)-tetraene-17-carboxylate
CID 76325161
methyl (1R,2R,10R,12S,13R,17S)-7,12,13,17-tetramethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-4(9),5,7,16(20)-tetraene-17-carboxylate
CID 76328718
methyl (1R,2R,10R,12S,13R,17S)-12,13,17-trimethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-4,6,8,16(20)-tetraene-17-carboxylate
CID 76332400
Methyl 2-(2,3-dihydro-1H-indol-5-yl)acetate
CID 10888757
methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate
CID 146049532
Stobadine dipalmitate
CID 10439811

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
The IUPAC name of sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate (CID 44585344) is sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate.
What is the SMILES notation for sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
The canonical SMILES for sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate is O=C([O-])Cc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)CC[C@@H]1N2.[Na+].
What is the InChIKey of sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
The InChIKey is VMLIMOJFSVSHPK-QQTWVUFVSA-M. The full InChI is InChI=1S/C20H22N2O2.Na/c23-20(24)11-15-6-7-18-16(10-15)17-13-22(9-8-19(17)21-18)12-14-4-2-1-3-5-14;/h1-7,10,17,19,21H,8-9,11-13H2,(H,23,24);/q;+1/p-1/t17-,19-;/m0./s1.
What are the key properties of sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate has a molecular weight of 344.39 g/mol, XLogP of -1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4aS,9bR)-2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate is sourced from PubChem (CID 44585344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).