6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C18H17FN2O — CID 4000308

IUPAC6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1
InChIInChI=1S/C18H17FN2O/c1-22-13-5-2-11(3-6-13)17-18-14(8-9-20-17)15-10-12(19)4-7-16(15)21-18/h2-7,10,17,20-21H,8-9H2,1H3
InChIKeyWJRKIXHLPCILHB-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.55
Rot. Bonds2

About 6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4000308) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4000308
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1
InChIInChI=1S/C18H17FN2O/c1-22-13-5-2-11(3-6-13)17-18-14(8-9-20-17)15-10-12(19)4-7-16(15)21-18/h2-7,10,17,20-21H,8-9H2,1H3
InChIKeyWJRKIXHLPCILHB-UHFFFAOYSA-N
XLogP3.55
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4000308) is 6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1.
What is the InChIKey of 6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is WJRKIXHLPCILHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-22-13-5-2-11(3-6-13)17-18-14(8-9-20-17)15-10-12(19)4-7-16(15)21-18/h2-7,10,17,20-21H,8-9H2,1H3.
What are the key properties of 6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 296.35 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4000308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).