7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole

C21H23BrN2S — CID 19848943

IUPAC7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
SMILESBrc1cccc2c(CCCCC3CC(c4cccs4)=CCN3)c[nH]c12
InChIInChI=1S/C21H23BrN2S/c22-19-8-3-7-18-16(14-24-21(18)19)5-1-2-6-17-13-15(10-11-23-17)20-9-4-12-25-20/h3-4,7-10,12,14,17,23-24H,1-2,5-6,11,13H2
InChIKeyYGFYVNLHSICDAK-UHFFFAOYSA-N
MW415.40 g/mol
LogP6.15
Rot. Bonds6

About 7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole

7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole (PubChem CID 19848943) has the molecular formula C21H23BrN2S and a molecular weight of 415.40 g/mol. Its IUPAC name is 7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole.

Molecular Properties

Compound Name7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
PubChem CID19848943
Molecular FormulaC21H23BrN2S
Molecular Weight415.40 g/mol
Exact Mass414.08
IUPAC Name7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
SMILESBrc1cccc2c(CCCCC3CC(c4cccs4)=CCN3)c[nH]c12
InChIInChI=1S/C21H23BrN2S/c22-19-8-3-7-18-16(14-24-21(18)19)5-1-2-6-17-13-15(10-11-23-17)20-9-4-12-25-20/h3-4,7-10,12,14,17,23-24H,1-2,5-6,11,13H2
InChIKeyYGFYVNLHSICDAK-UHFFFAOYSA-N
XLogP6.15
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole?
The IUPAC name of 7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole (CID 19848943) is 7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole.
What is the SMILES notation for 7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole?
The canonical SMILES for 7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole is Brc1cccc2c(CCCCC3CC(c4cccs4)=CCN3)c[nH]c12.
What is the InChIKey of 7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole?
The InChIKey is YGFYVNLHSICDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2S/c22-19-8-3-7-18-16(14-24-21(18)19)5-1-2-6-17-13-15(10-11-23-17)20-9-4-12-25-20/h3-4,7-10,12,14,17,23-24H,1-2,5-6,11,13H2.
What are the key properties of 7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole?
7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole has a molecular weight of 415.40 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole is sourced from PubChem (CID 19848943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).