1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H21BrF2N2 — CID 135277003

IUPAC1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(Br)cc1C1c2[nH]c3ccccc3c2CCN1CC(F)F
InChIInChI=1S/C21H21BrF2N2/c1-2-13-7-8-14(22)11-17(13)21-20-16(9-10-26(21)12-19(23)24)15-5-3-4-6-18(15)25-20/h3-8,11,19,21,25H,2,9-10,12H2,1H3
InChIKeyZIFPAMJRXPXQQA-UHFFFAOYSA-N
MW419.31 g/mol
LogP5.71
Rot. Bonds4

About 1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 135277003) has the molecular formula C21H21BrF2N2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID135277003
Molecular FormulaC21H21BrF2N2
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(Br)cc1C1c2[nH]c3ccccc3c2CCN1CC(F)F
InChIInChI=1S/C21H21BrF2N2/c1-2-13-7-8-14(22)11-17(13)21-20-16(9-10-26(21)12-19(23)24)15-5-3-4-6-18(15)25-20/h3-8,11,19,21,25H,2,9-10,12H2,1H3
InChIKeyZIFPAMJRXPXQQA-UHFFFAOYSA-N
XLogP5.71
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 55.71
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 135277003) is 1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCc1ccc(Br)cc1C1c2[nH]c3ccccc3c2CCN1CC(F)F.
What is the InChIKey of 1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is ZIFPAMJRXPXQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N2/c1-2-13-7-8-14(22)11-17(13)21-20-16(9-10-26(21)12-19(23)24)15-5-3-4-6-18(15)25-20/h3-8,11,19,21,25H,2,9-10,12H2,1H3.
What are the key properties of 1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 419.31 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethylphenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 135277003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).