disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate

C59H72FN9Na2O9 — CID 158519807

IUPACdisodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate
SMILESC.C.Cn1c2ccccc2c2cc(C(=O)OCCN3CCOCC3)ncc21.O=C(OCCN1CCOCC1)c1cc2c(cn1)[n-]c1ccccc12.O=C(OCCN1CCOCC1)c1cc2c(cn1)[nH]c1ccccc12.[2H]CF.[CH3-].[Na+].[Na+]
InChIInChI=1S/C19H21N3O3.2C18H19N3O3.CH3F.2CH4.CH3.2Na/c1-21-17-5-3-2-4-14(17)15-12-16(20-13-18(15)21)19(23)25-11-8-22-6-9-24-10-7-22;2*22-18(24-10-7-21-5-8-23-9-6-21)16-11-14-13-3-1-2-4-15(13)20-17(14)12-19-16;1-2;;;;;/h2-5,12-13H,6-11H2,1H3;1-4,11-12H,5-10H2,(H,19,20,22);1-4,11-12,20H,5-10H2;1H3;2*1H4;1H3;;/q;;;;;;-1;2*+1/p-1/i;;;1D;;;;;
InChIKeyVELUPECWEISVDY-LZQBWTNVSA-M
MW1117.26 g/mol
LogP2.57
Rot. Bonds12

About disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate

disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate (PubChem CID 158519807) has the molecular formula C59H72FN9Na2O9 and a molecular weight of 1117.26 g/mol. Its IUPAC name is disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate.

Molecular Properties

Compound Namedisodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate
PubChem CID158519807
Molecular FormulaC59H72FN9Na2O9
Molecular Weight1117.26 g/mol
Exact Mass1116.53
IUPAC Namedisodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate
SMILESC.C.Cn1c2ccccc2c2cc(C(=O)OCCN3CCOCC3)ncc21.O=C(OCCN1CCOCC1)c1cc2c(cn1)[n-]c1ccccc12.O=C(OCCN1CCOCC1)c1cc2c(cn1)[nH]c1ccccc12.[2H]CF.[CH3-].[Na+].[Na+]
InChIInChI=1S/C19H21N3O3.2C18H19N3O3.CH3F.2CH4.CH3.2Na/c1-21-17-5-3-2-4-14(17)15-12-16(20-13-18(15)21)19(23)25-11-8-22-6-9-24-10-7-22;2*22-18(24-10-7-21-5-8-23-9-6-21)16-11-14-13-3-1-2-4-15(13)20-17(14)12-19-16;1-2;;;;;/h2-5,12-13H,6-11H2,1H3;1-4,11-12H,5-10H2,(H,19,20,22);1-4,11-12,20H,5-10H2;1H3;2*1H4;1H3;;/q;;;;;;-1;2*+1/p-1/i;;;1D;;;;;
InChIKeyVELUPECWEISVDY-LZQBWTNVSA-M
XLogP2.57
TPSA189.80 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Propyl beta-carboline-3-carboxylate
CID 123662
Nbbcc
CID 128618
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061
1,2-Bis(9H-beta-carboline-3-carboxylic acid tert-butyl ester)ethyne
CID 11512410
2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957533
2-(dimethylamino)ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957536
Benzyl 9H-beta-carboline-3-carboxylate
CID 12957539
methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 15630152
3-Pyridinylmethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957538
cyclopentyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 13837183
2,2-dimethylpropyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 13837185

Frequently Asked Questions

What is the IUPAC name of disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate?
The IUPAC name of disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate (CID 158519807) is disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate.
What is the SMILES notation for disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate?
The canonical SMILES for disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate is C.C.Cn1c2ccccc2c2cc(C(=O)OCCN3CCOCC3)ncc21.O=C(OCCN1CCOCC1)c1cc2c(cn1)[n-]c1ccccc12.O=C(OCCN1CCOCC1)c1cc2c(cn1)[nH]c1ccccc12.[2H]CF.[CH3-].[Na+].[Na+].
What is the InChIKey of disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate?
The InChIKey is VELUPECWEISVDY-LZQBWTNVSA-M. The full InChI is InChI=1S/C19H21N3O3.2C18H19N3O3.CH3F.2CH4.CH3.2Na/c1-21-17-5-3-2-4-14(17)15-12-16(20-13-18(15)21)19(23)25-11-8-22-6-9-24-10-7-22;2*22-18(24-10-7-21-5-8-23-9-6-21)16-11-14-13-3-1-2-4-15(13)20-17(14)12-19-16;1-2;;;;;/h2-5,12-13H,6-11H2,1H3;1-4,11-12H,5-10H2,(H,19,20,22);1-4,11-12,20H,5-10H2;1H3;2*1H4;1H3;;/q;;;;;;-1;2*+1/p-1/i;;;1D;;;;;.
What are the key properties of disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate?
disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate has a molecular weight of 1117.26 g/mol, XLogP of 2.57, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;carbanide;deuterio(fluoro)methane;methane;2-morpholin-4-ylethyl 9-methylpyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl 9H-pyrido[3,4-b]indole-3-carboxylate;2-morpholin-4-ylethyl pyrido[3,4-b]indol-9-ide-3-carboxylate is sourced from PubChem (CID 158519807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).