sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate

C24H23FN3NaO4 — CID 144849238

IUPACsodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate
SMILESCN1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1C(=O)N(C=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C24H24FN3O4.Na/c1-26-14-22-19(12-21(26)24(32)27(15-29)11-10-23(30)31)18-4-2-3-5-20(18)28(22)13-16-6-8-17(25)9-7-16;/h2-9,15,21H,10-14H2,1H3,(H,30,31);/q;+1/p-1
InChIKeyQQUNOBSGISFFFD-UHFFFAOYSA-M
MW459.45 g/mol
LogP-1.69
Rot. Bonds7

About sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate

sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate (PubChem CID 144849238) has the molecular formula C24H23FN3NaO4 and a molecular weight of 459.45 g/mol. Its IUPAC name is sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate.

Molecular Properties

Compound Namesodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate
PubChem CID144849238
Molecular FormulaC24H23FN3NaO4
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC Namesodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate
SMILESCN1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1C(=O)N(C=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C24H24FN3O4.Na/c1-26-14-22-19(12-21(26)24(32)27(15-29)11-10-23(30)31)18-4-2-3-5-20(18)28(22)13-16-6-8-17(25)9-7-16;/h2-9,15,21H,10-14H2,1H3,(H,30,31);/q;+1/p-1
InChIKeyQQUNOBSGISFFFD-UHFFFAOYSA-M
XLogP-1.69
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 144849215
4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
CID 166835376
(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 122535055
tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 118103551
2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
CID 118103510
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202
ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 145194438
tert-butyl 2-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetate
CID 122513076
ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid
CID 159396948
2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 43866445
4-[8-[(4-fluorophenyl)methyl]-14-hydroxy-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]-3,3-dimethylbutanoic acid
CID 123337478
2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile
CID 118103447

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate?
The IUPAC name of sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate (CID 144849238) is sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate.
What is the SMILES notation for sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate?
The canonical SMILES for sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate is CN1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1C(=O)N(C=O)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate?
The InChIKey is QQUNOBSGISFFFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24FN3O4.Na/c1-26-14-22-19(12-21(26)24(32)27(15-29)11-10-23(30)31)18-4-2-3-5-20(18)28(22)13-16-6-8-17(25)9-7-16;/h2-9,15,21H,10-14H2,1H3,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate?
sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate has a molecular weight of 459.45 g/mol, XLogP of -1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate is sourced from PubChem (CID 144849238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).