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

C18H16ClFN2 — CID 59003492

IUPAC1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClFN2/c19-12-3-1-11(2-4-12)9-17-18-14(7-8-21-17)15-10-13(20)5-6-16(15)22-18/h1-6,10,17,21-22H,7-9H2
InChIKeyNONXHUONQQQIKE-UHFFFAOYSA-N
MW314.79 g/mol
LogP4.39
Rot. Bonds2

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

1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 59003492) has the molecular formula C18H16ClFN2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID59003492
Molecular FormulaC18H16ClFN2
Molecular Weight314.79 g/mol
Exact Mass314.10
IUPAC Name1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClFN2/c19-12-3-1-11(2-4-12)9-17-18-14(7-8-21-17)15-10-13(20)5-6-16(15)22-18/h1-6,10,17,21-22H,7-9H2
InChIKeyNONXHUONQQQIKE-UHFFFAOYSA-N
XLogP4.39
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 59003492) is 1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Fc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is NONXHUONQQQIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2/c19-12-3-1-11(2-4-12)9-17-18-14(7-8-21-17)15-10-13(20)5-6-16(15)22-18/h1-6,10,17,21-22H,7-9H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 314.79 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 59003492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).