N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline

C24H23FN2O2 — CID 23821424

IUPACN-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline
SMILESCOc1ccc(C(Nc2ccc(F)cc2)c2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C24H23FN2O2/c1-15-23(19-6-4-5-7-20(19)26-15)24(27-18-11-9-17(25)10-12-18)16-8-13-21(28-2)22(14-16)29-3/h4-14,24,26-27H,1-3H3
InChIKeyBLQLIEVTSMQETE-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.83
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline

N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline (PubChem CID 23821424) has the molecular formula C24H23FN2O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline
PubChem CID23821424
Molecular FormulaC24H23FN2O2
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC NameN-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline
SMILESCOc1ccc(C(Nc2ccc(F)cc2)c2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C24H23FN2O2/c1-15-23(19-6-4-5-7-20(19)26-15)24(27-18-11-9-17(25)10-12-18)16-8-13-21(28-2)22(14-16)29-3/h4-14,24,26-27H,1-3H3
InChIKeyBLQLIEVTSMQETE-UHFFFAOYSA-N
XLogP5.83
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
CID 3429869
N-[(R)-(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
CID 1192851
N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline
CID 131880606
N-[(S)-(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6927134
4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1404002
3-[(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 4198221
2-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 23775599
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684
4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1184822
ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
CID 23819263
N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 7024570
N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6972947

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline?
The IUPAC name of N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline (CID 23821424) is N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline is COc1ccc(C(Nc2ccc(F)cc2)c2c(C)[nH]c3ccccc23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline?
The InChIKey is BLQLIEVTSMQETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O2/c1-15-23(19-6-4-5-7-20(19)26-15)24(27-18-11-9-17(25)10-12-18)16-8-13-21(28-2)22(14-16)29-3/h4-14,24,26-27H,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline?
N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline has a molecular weight of 390.46 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 23821424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).