6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H22F2N2 — CID 51029739

IUPAC6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1Cc2c(c3cc(F)cc(F)c3n2CCc2ccccc2)CN1C
InChIInChI=1S/C21H22F2N2/c1-14-10-20-18(13-24(14)2)17-11-16(22)12-19(23)21(17)25(20)9-8-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13H2,1-2H3
InChIKeySKPWIDQMPAEQMI-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.54
Rot. Bonds3

About 6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 51029739) has the molecular formula C21H22F2N2 and a molecular weight of 340.42 g/mol. Its IUPAC name is 6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID51029739
Molecular FormulaC21H22F2N2
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1Cc2c(c3cc(F)cc(F)c3n2CCc2ccccc2)CN1C
InChIInChI=1S/C21H22F2N2/c1-14-10-20-18(13-24(14)2)17-11-16(22)12-19(23)21(17)25(20)9-8-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13H2,1-2H3
InChIKeySKPWIDQMPAEQMI-UHFFFAOYSA-N
XLogP4.54
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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Related Compounds

6-fluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51029651
6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759282
6-fluoro-2,3,9-trimethyl-5-[2-(3-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759530
2-ethyl-6-fluoro-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759617
6-chloro-2,3-dimethyl-5-(2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759040
2-ethyl-3,6-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51030938
2-ethyl-6-fluoro-3,9-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51029742
ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 143798800
8-fluoro-1,2-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51029828
2-ethyl-3,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51030754
2,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-3-ol
CID 141242897
5-[2-(4-chlorophenyl)ethyl]-2-ethyl-3,6-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759318

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 51029739) is 6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is CC1Cc2c(c3cc(F)cc(F)c3n2CCc2ccccc2)CN1C.
What is the InChIKey of 6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is SKPWIDQMPAEQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2/c1-14-10-20-18(13-24(14)2)17-11-16(22)12-19(23)21(17)25(20)9-8-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13H2,1-2H3.
What are the key properties of 6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 340.42 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-2,3-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 51029739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).