2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline

C30H30FN5O — CID 126565190

IUPAC2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline
SMILESC=C(c1cc2c(-c3cc(F)cc(OCCN(C)C)c3)cccc2[nH]1)c1cc(-c2cnn(C)c2)ccc1N
InChIInChI=1S/C30H30FN5O/c1-19(26-14-20(8-9-28(26)32)22-17-33-36(4)18-22)30-16-27-25(6-5-7-29(27)34-30)21-12-23(31)15-24(13-21)37-11-10-35(2)3/h5-9,12-18,34H,1,10-11,32H2,2-4H3
InChIKeyOXXYRLVKGKIOHP-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.96
Rot. Bonds8

About 2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline

2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline (PubChem CID 126565190) has the molecular formula C30H30FN5O and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline
PubChem CID126565190
Molecular FormulaC30H30FN5O
Molecular Weight495.60 g/mol
Exact Mass495.24
IUPAC Name2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline
SMILESC=C(c1cc2c(-c3cc(F)cc(OCCN(C)C)c3)cccc2[nH]1)c1cc(-c2cnn(C)c2)ccc1N
InChIInChI=1S/C30H30FN5O/c1-19(26-14-20(8-9-28(26)32)22-17-33-36(4)18-22)30-16-27-25(6-5-7-29(27)34-30)21-12-23(31)15-24(13-21)37-11-10-35(2)3/h5-9,12-18,34H,1,10-11,32H2,2-4H3
InChIKeyOXXYRLVKGKIOHP-UHFFFAOYSA-N
XLogP5.96
TPSA72.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

A-443654
CID 10172943
A-674563
CID 11314340
5-{5-[(2S)-2-amino-3-(3-iodophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16733025
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-1H-indazole
CID 10126464
5-{5-[(2S)-2-amino-3-(5-fluoro-2-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731499
5-{5-[(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731501
5-{5-[(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731505
5-{5-[(2S)-2-amino-3-(3-phenylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731507
5-{5-[(2S)-2-amino-3-(4-fluoro-2-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731662
5-{5-[(2S)-2-amino-3-(3-fluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731988
5-{5-[(2S)-2-amino-3-(2,4-difluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731989
5-{5-[(2S)-2-amino-3-(2,4,6-trifluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731990

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline?
The IUPAC name of 2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline (CID 126565190) is 2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline.
What is the SMILES notation for 2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline?
The canonical SMILES for 2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline is C=C(c1cc2c(-c3cc(F)cc(OCCN(C)C)c3)cccc2[nH]1)c1cc(-c2cnn(C)c2)ccc1N.
What is the InChIKey of 2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline?
The InChIKey is OXXYRLVKGKIOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O/c1-19(26-14-20(8-9-28(26)32)22-17-33-36(4)18-22)30-16-27-25(6-5-7-29(27)34-30)21-12-23(31)15-24(13-21)37-11-10-35(2)3/h5-9,12-18,34H,1,10-11,32H2,2-4H3.
What are the key properties of 2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline?
2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline has a molecular weight of 495.60 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 126565190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).