3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole

C23H20BrFN2O — CID 122689843

IUPAC3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
SMILESFc1ccc(C(C2CCOCC2)n2c3ccccc3c3ncc(Br)cc32)cc1
InChIInChI=1S/C23H20BrFN2O/c24-17-13-21-22(26-14-17)19-3-1-2-4-20(19)27(21)23(16-9-11-28-12-10-16)15-5-7-18(25)8-6-15/h1-8,13-14,16,23H,9-12H2
InChIKeyYXNQQFHNFNMUJO-UHFFFAOYSA-N
MW439.33 g/mol
LogP6.11
Rot. Bonds3

About 3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole

3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (PubChem CID 122689843) has the molecular formula C23H20BrFN2O and a molecular weight of 439.33 g/mol. Its IUPAC name is 3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
PubChem CID122689843
Molecular FormulaC23H20BrFN2O
Molecular Weight439.33 g/mol
Exact Mass438.07
IUPAC Name3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole
SMILESFc1ccc(C(C2CCOCC2)n2c3ccccc3c3ncc(Br)cc32)cc1
InChIInChI=1S/C23H20BrFN2O/c24-17-13-21-22(26-14-17)19-3-1-2-4-20(19)27(21)23(16-9-11-28-12-10-16)15-5-7-18(25)8-6-15/h1-8,13-14,16,23H,9-12H2
InChIKeyYXNQQFHNFNMUJO-UHFFFAOYSA-N
XLogP6.11
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.33
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-7-methylsulfinyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118196415
10-bromo-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 155662217
13-bromo-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one
CID 155702258
methyl 5-bromo-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
CID 122686569
methyl 10-bromo-5-fluoro-7-[oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155662264
14-bromo-11-[(S)-oxan-4-yl(phenyl)methyl]-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;14-bromo-6,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene;(R)-oxan-4-yl(phenyl)methanol
CID 158234692
3-bromo-9-fluoro-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
CID 118196783
5-bromo-11-chloro-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122686374
methyl 10-bromo-5-methyl-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155662298
methyl 5-bromo-13-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
CID 122687323
methyl 7-(3,5-dimethyltriazol-4-yl)-5-[(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylate
CID 122688435
13-bromo-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;13-(3,5-dimethyltriazol-4-yl)-7-fluoro-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),12,14-heptaene;1,4,5-trimethyltriazole
CID 158797128

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole (CID 122689843) is 3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is Fc1ccc(C(C2CCOCC2)n2c3ccccc3c3ncc(Br)cc32)cc1.
What is the InChIKey of 3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
The InChIKey is YXNQQFHNFNMUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2O/c24-17-13-21-22(26-14-17)19-3-1-2-4-20(19)27(21)23(16-9-11-28-12-10-16)15-5-7-18(25)8-6-15/h1-8,13-14,16,23H,9-12H2.
What are the key properties of 3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole?
3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole has a molecular weight of 439.33 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 122689843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).