(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone

C20H21FN2O — CID 3248954

IUPAC(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccccc1F
InChIInChI=1S/C20H21FN2O/c1-13-7-8-18-15(11-13)16-12-22(2)10-9-19(16)23(18)20(24)14-5-3-4-6-17(14)21/h3-8,11,16,19H,9-10,12H2,1-2H3
InChIKeyDRHCPEMGRJKTQJ-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.58
Rot. Bonds1

About (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone

(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone (PubChem CID 3248954) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone
PubChem CID3248954
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccccc1F
InChIInChI=1S/C20H21FN2O/c1-13-7-8-18-15(11-13)16-12-22(2)10-9-19(16)23(18)20(24)14-5-3-4-6-17(14)21/h3-8,11,16,19H,9-10,12H2,1-2H3
InChIKeyDRHCPEMGRJKTQJ-UHFFFAOYSA-N
XLogP3.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone?
The IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone (CID 3248954) is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone.
What is the SMILES notation for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone?
The canonical SMILES for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccccc1F.
What is the InChIKey of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone?
The InChIKey is DRHCPEMGRJKTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-13-7-8-18-15(11-13)16-12-22(2)10-9-19(16)23(18)20(24)14-5-3-4-6-17(14)21/h3-8,11,16,19H,9-10,12H2,1-2H3.
What are the key properties of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone?
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone has a molecular weight of 324.40 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone is sourced from PubChem (CID 3248954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).