7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole

C24H25BrN2 — CID 54361326

IUPAC7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole
SMILESBrc1ccc2c3c([nH]c2c1)CCC(CC1CC(c2ccccc2)=CCN1)C3
InChIInChI=1S/C24H25BrN2/c25-19-7-8-21-22-13-16(6-9-23(22)27-24(21)15-19)12-20-14-18(10-11-26-20)17-4-2-1-3-5-17/h1-5,7-8,10,15-16,20,26-27H,6,9,11-14H2
InChIKeyUMSIVVVBPFWXDT-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.87
Rot. Bonds3

About 7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole

7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole (PubChem CID 54361326) has the molecular formula C24H25BrN2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole.

Molecular Properties

Compound Name7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole
PubChem CID54361326
Molecular FormulaC24H25BrN2
Molecular Weight421.38 g/mol
Exact Mass420.12
IUPAC Name7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole
SMILESBrc1ccc2c3c([nH]c2c1)CCC(CC1CC(c2ccccc2)=CCN1)C3
InChIInChI=1S/C24H25BrN2/c25-19-7-8-21-22-13-16(6-9-23(22)27-24(21)15-19)12-20-14-18(10-11-26-20)17-4-2-1-3-5-17/h1-5,7-8,10,15-16,20,26-27H,6,9,11-14H2
InChIKeyUMSIVVVBPFWXDT-UHFFFAOYSA-N
XLogP5.87
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.87
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 7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?
The IUPAC name of 7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole (CID 54361326) is 7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole.
What is the SMILES notation for 7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?
The canonical SMILES for 7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole is Brc1ccc2c3c([nH]c2c1)CCC(CC1CC(c2ccccc2)=CCN1)C3.
What is the InChIKey of 7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?
The InChIKey is UMSIVVVBPFWXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2/c25-19-7-8-21-22-13-16(6-9-23(22)27-24(21)15-19)12-20-14-18(10-11-26-20)17-4-2-1-3-5-17/h1-5,7-8,10,15-16,20,26-27H,6,9,11-14H2.
What are the key properties of 7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole?
7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole has a molecular weight of 421.38 g/mol, XLogP of 5.87, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole is sourced from PubChem (CID 54361326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).