N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine

C27H29FN2 — CID 44579871

IUPACN-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine
SMILESCc1ccc(CN(C)CCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1C
InChIInChI=1S/C27H29FN2/c1-20-10-11-22(17-21(20)2)18-29(3)16-6-7-23-19-30(25-14-12-24(28)13-15-25)27-9-5-4-8-26(23)27/h4-5,8-15,17,19H,6-7,16,18H2,1-3H3
InChIKeyLAXUCYFTRUFSCD-UHFFFAOYSA-N
MW400.54 g/mol
LogP6.45
Rot. Bonds7

About N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine

N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine (PubChem CID 44579871) has the molecular formula C27H29FN2 and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine
PubChem CID44579871
Molecular FormulaC27H29FN2
Molecular Weight400.54 g/mol
Exact Mass400.23
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine
SMILESCc1ccc(CN(C)CCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1C
InChIInChI=1S/C27H29FN2/c1-20-10-11-22(17-21(20)2)18-29(3)16-6-7-23-19-30(25-14-12-24(28)13-15-25)27-9-5-4-8-26(23)27/h4-5,8-15,17,19H,6-7,16,18H2,1-3H3
InChIKeyLAXUCYFTRUFSCD-UHFFFAOYSA-N
XLogP6.45
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine (CID 44579871) is N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine is Cc1ccc(CN(C)CCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine?
The InChIKey is LAXUCYFTRUFSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2/c1-20-10-11-22(17-21(20)2)18-29(3)16-6-7-23-19-30(25-14-12-24(28)13-15-25)27-9-5-4-8-26(23)27/h4-5,8-15,17,19H,6-7,16,18H2,1-3H3.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine?
N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine has a molecular weight of 400.54 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-3-[1-(4-fluorophenyl)indol-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 44579871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).