1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole

C34H40ClN3 — CID 129193446

IUPAC1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole
SMILESCCCCn1cc(-c2ccc(CC)cc2)c2cc(CN3CC4CCC(C3)N4Cc3ccccc3Cl)ccc21
InChIInChI=1S/C34H40ClN3/c1-3-5-18-37-24-32(27-13-10-25(4-2)11-14-27)31-19-26(12-17-34(31)37)20-36-22-29-15-16-30(23-36)38(29)21-28-8-6-7-9-33(28)35/h6-14,17,19,24,29-30H,3-5,15-16,18,20-23H2,1-2H3
InChIKeyGBSHKKFFOMNGNU-UHFFFAOYSA-N
MW526.17 g/mol
LogP8.17
Rot. Bonds9

About 1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole

1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole (PubChem CID 129193446) has the molecular formula C34H40ClN3 and a molecular weight of 526.17 g/mol. Its IUPAC name is 1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole.

Molecular Properties

Compound Name1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole
PubChem CID129193446
Molecular FormulaC34H40ClN3
Molecular Weight526.17 g/mol
Exact Mass525.29
IUPAC Name1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole
SMILESCCCCn1cc(-c2ccc(CC)cc2)c2cc(CN3CC4CCC(C3)N4Cc3ccccc3Cl)ccc21
InChIInChI=1S/C34H40ClN3/c1-3-5-18-37-24-32(27-13-10-25(4-2)11-14-27)31-19-26(12-17-34(31)37)20-36-22-29-15-16-30(23-36)38(29)21-28-8-6-7-9-33(28)35/h6-14,17,19,24,29-30H,3-5,15-16,18,20-23H2,1-2H3
InChIKeyGBSHKKFFOMNGNU-UHFFFAOYSA-N
XLogP8.17
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.17
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole?
The IUPAC name of 1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole (CID 129193446) is 1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole.
What is the SMILES notation for 1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole?
The canonical SMILES for 1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole is CCCCn1cc(-c2ccc(CC)cc2)c2cc(CN3CC4CCC(C3)N4Cc3ccccc3Cl)ccc21.
What is the InChIKey of 1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole?
The InChIKey is GBSHKKFFOMNGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3/c1-3-5-18-37-24-32(27-13-10-25(4-2)11-14-27)31-19-26(12-17-34(31)37)20-36-22-29-15-16-30(23-36)38(29)21-28-8-6-7-9-33(28)35/h6-14,17,19,24,29-30H,3-5,15-16,18,20-23H2,1-2H3.
What are the key properties of 1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole?
1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole has a molecular weight of 526.17 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole is sourced from PubChem (CID 129193446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).