(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C39H33F2N5O4 — CID 158312457

IUPAC(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESO=C(O)[C@@H]1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.O=C1NC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C20H16FN3O2.C19H17FN2O2/c21-13-7-5-12(6-8-13)10-23-16-4-2-1-3-14(16)15-9-17-19(25)22-20(26)24(17)11-18(15)23;20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22/h1-8,17H,9-11H2,(H,22,25,26);1-8,16,21H,9-11H2,(H,23,24)/t17-;16-/m00/s1
InChIKeyGNVOMDWAWSYZCP-KLTJRSTASA-N
MW673.72 g/mol
LogP5.73
Rot. Bonds5

About (3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 158312457) has the molecular formula C39H33F2N5O4 and a molecular weight of 673.72 g/mol. Its IUPAC name is (3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID158312457
Molecular FormulaC39H33F2N5O4
Molecular Weight673.72 g/mol
Exact Mass673.25
IUPAC Name(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESO=C(O)[C@@H]1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.O=C1NC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C20H16FN3O2.C19H17FN2O2/c21-13-7-5-12(6-8-13)10-23-16-4-2-1-3-14(16)15-9-17-19(25)22-20(26)24(17)11-18(15)23;20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22/h1-8,17H,9-11H2,(H,22,25,26);1-8,16,21H,9-11H2,(H,23,24)/t17-;16-/m00/s1
InChIKeyGNVOMDWAWSYZCP-KLTJRSTASA-N
XLogP5.73
TPSA108.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 158312457) is (3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is O=C(O)[C@@H]1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.O=C1NC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of (3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is GNVOMDWAWSYZCP-KLTJRSTASA-N. The full InChI is InChI=1S/C20H16FN3O2.C19H17FN2O2/c21-13-7-5-12(6-8-13)10-23-16-4-2-1-3-14(16)15-9-17-19(25)22-20(26)24(17)11-18(15)23;20-13-7-5-12(6-8-13)11-22-17-4-2-1-3-14(17)15-9-16(19(23)24)21-10-18(15)22/h1-8,17H,9-11H2,(H,22,25,26);1-8,16,21H,9-11H2,(H,23,24)/t17-;16-/m00/s1.
What are the key properties of (3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 673.72 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 158312457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).