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

C18H17FN2 — CID 4674069

IUPAC6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C18H17FN2/c1-11-4-2-3-5-13(11)17-18-14(8-9-20-17)15-10-12(19)6-7-16(15)21-18/h2-7,10,17,20-21H,8-9H2,1H3
InChIKeyBMCXBBXPGCAXQP-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.85
Rot. Bonds1

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

6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4674069) has the molecular formula C18H17FN2 and a molecular weight of 280.35 g/mol. Its IUPAC name is 6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4674069
Molecular FormulaC18H17FN2
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C18H17FN2/c1-11-4-2-3-5-13(11)17-18-14(8-9-20-17)15-10-12(19)6-7-16(15)21-18/h2-7,10,17,20-21H,8-9H2,1H3
InChIKeyBMCXBBXPGCAXQP-UHFFFAOYSA-N
XLogP3.85
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5031728
1-(2,4-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5238233
1-(5-chloro-2-ethoxy-4-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3879747
1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3944415
6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4558792
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3990172
1-(4-fluorophenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90484169
1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3933810
6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4000308
6-fluoro-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3510190
6-bromo-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5037312

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4674069) is 6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1ccccc1C1NCCc2c1[nH]c1ccc(F)cc21.
What is the InChIKey of 6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is BMCXBBXPGCAXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2/c1-11-4-2-3-5-13(11)17-18-14(8-9-20-17)15-10-12(19)6-7-16(15)21-18/h2-7,10,17,20-21H,8-9H2,1H3.
What are the key properties of 6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 280.35 g/mol, XLogP of 3.85, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4674069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).