1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine

C37H40FN3 — CID 118040629

IUPAC1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2C)(c2[nH]c3ccccc3c2C#Cc2ccccc2)CC1
InChIInChI=1S/C37H40FN3/c1-5-6-20-36(41(3)4)21-23-37(24-22-36,34-26(2)31-25-28(38)17-19-33(31)39-34)35-30(18-16-27-12-8-7-9-13-27)29-14-10-11-15-32(29)40-35/h7-15,17,19,25,39-40H,5-6,20-24H2,1-4H3
InChIKeyYUOWTGGRINWOMP-UHFFFAOYSA-N
MW545.75 g/mol
LogP8.85
Rot. Bonds6

About 1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine

1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine (PubChem CID 118040629) has the molecular formula C37H40FN3 and a molecular weight of 545.75 g/mol. Its IUPAC name is 1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine
PubChem CID118040629
Molecular FormulaC37H40FN3
Molecular Weight545.75 g/mol
Exact Mass545.32
IUPAC Name1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2C)(c2[nH]c3ccccc3c2C#Cc2ccccc2)CC1
InChIInChI=1S/C37H40FN3/c1-5-6-20-36(41(3)4)21-23-37(24-22-36,34-26(2)31-25-28(38)17-19-33(31)39-34)35-30(18-16-27-12-8-7-9-13-27)29-14-10-11-15-32(29)40-35/h7-15,17,19,25,39-40H,5-6,20-24H2,1-4H3
InChIKeyYUOWTGGRINWOMP-UHFFFAOYSA-N
XLogP8.85
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine?
The IUPAC name of 1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine (CID 118040629) is 1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine.
What is the SMILES notation for 1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine?
The canonical SMILES for 1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine is CCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2C)(c2[nH]c3ccccc3c2C#Cc2ccccc2)CC1.
What is the InChIKey of 1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine?
The InChIKey is YUOWTGGRINWOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3/c1-5-6-20-36(41(3)4)21-23-37(24-22-36,34-26(2)31-25-28(38)17-19-33(31)39-34)35-30(18-16-27-12-8-7-9-13-27)29-14-10-11-15-32(29)40-35/h7-15,17,19,25,39-40H,5-6,20-24H2,1-4H3.
What are the key properties of 1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine?
1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine has a molecular weight of 545.75 g/mol, XLogP of 8.85, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-4-[3-(2-phenylethynyl)-1H-indol-2-yl]cyclohexan-1-amine is sourced from PubChem (CID 118040629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).