(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone

C18H14ClFN2O — CID 113089794

IUPAC(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2[nH]c3cc(Cl)ccc3c2C1
InChIInChI=1S/C18H14ClFN2O/c19-12-3-6-14-15-10-22(8-7-16(15)21-17(14)9-12)18(23)11-1-4-13(20)5-2-11/h1-6,9,21H,7-8,10H2
InChIKeyPDALDSAEMGNANP-UHFFFAOYSA-N
MW328.77 g/mol
LogP4.16
Rot. Bonds1

About (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone

(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone (PubChem CID 113089794) has the molecular formula C18H14ClFN2O and a molecular weight of 328.77 g/mol. Its IUPAC name is (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone
PubChem CID113089794
Molecular FormulaC18H14ClFN2O
Molecular Weight328.77 g/mol
Exact Mass328.08
IUPAC Name(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2[nH]c3cc(Cl)ccc3c2C1
InChIInChI=1S/C18H14ClFN2O/c19-12-3-6-14-15-10-22(8-7-16(15)21-17(14)9-12)18(23)11-1-4-13(20)5-2-11/h1-6,9,21H,7-8,10H2
InChIKeyPDALDSAEMGNANP-UHFFFAOYSA-N
XLogP4.16
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2,6-dimethoxyphenyl)methanone
CID 113089802
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113089789
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
1-(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089780
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
CID 141122656
2-(2-fluorophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089708
(5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone
CID 19102708
(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089543
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55931181

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone (CID 113089794) is (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCc2[nH]c3cc(Cl)ccc3c2C1.
What is the InChIKey of (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone?
The InChIKey is PDALDSAEMGNANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O/c19-12-3-6-14-15-10-22(8-7-16(15)21-17(14)9-12)18(23)11-1-4-13(20)5-2-11/h1-6,9,21H,7-8,10H2.
What are the key properties of (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone?
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone has a molecular weight of 328.77 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 113089794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).