4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine

C39H38FN5 — CID 145254904

IUPAC4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine
SMILESC=C(c1cc2c(-c3cc(F)cc(CCCN(C)C)c3)cccc2[nH]1)c1cc(-c2cncc(CCc3ccccc3)c2)ncc1N
InChIInChI=1S/C39H38FN5/c1-26(34-21-39(43-25-36(34)41)31-18-29(23-42-24-31)15-14-27-9-5-4-6-10-27)38-22-35-33(12-7-13-37(35)44-38)30-17-28(19-32(40)20-30)11-8-16-45(2)3/h4-7,9-10,12-13,17-25,44H,1,8,11,14-16,41H2,2-3H3
InChIKeySALVUVCTSTYJBY-UHFFFAOYSA-N
MW595.77 g/mol
LogP8.35
Rot. Bonds11

About 4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine

4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine (PubChem CID 145254904) has the molecular formula C39H38FN5 and a molecular weight of 595.77 g/mol. Its IUPAC name is 4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine.

Molecular Properties

Compound Name4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine
PubChem CID145254904
Molecular FormulaC39H38FN5
Molecular Weight595.77 g/mol
Exact Mass595.31
IUPAC Name4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine
SMILESC=C(c1cc2c(-c3cc(F)cc(CCCN(C)C)c3)cccc2[nH]1)c1cc(-c2cncc(CCc3ccccc3)c2)ncc1N
InChIInChI=1S/C39H38FN5/c1-26(34-21-39(43-25-36(34)41)31-18-29(23-42-24-31)15-14-27-9-5-4-6-10-27)38-22-35-33(12-7-13-37(35)44-38)30-17-28(19-32(40)20-30)11-8-16-45(2)3/h4-7,9-10,12-13,17-25,44H,1,8,11,14-16,41H2,2-3H3
InChIKeySALVUVCTSTYJBY-UHFFFAOYSA-N
XLogP8.35
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine
CID 126558940
(3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145254896
3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
CID 145035447
3-[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine
CID 137034327
3-(3-fluoro-5-phenylphenyl)-N,N-dimethylpropan-1-amine
CID 174659649
3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
CID 145252239
ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine
CID 145037742
N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine
CID 145033837
2-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indole-2-carboximidoyl]-4-(1H-pyrazol-4-yl)aniline
CID 145248018
(3E,5E)-2-[4-[3-fluoro-5-(methylaminomethyl)phenyl]-1H-indole-2-carboximidoyl]-6-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]hepta-1,3,5-trien-3-amine
CID 145249927
5-[3-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine
CID 145038084
N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137113335

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine?
The IUPAC name of 4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine (CID 145254904) is 4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine.
What is the SMILES notation for 4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine?
The canonical SMILES for 4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine is C=C(c1cc2c(-c3cc(F)cc(CCCN(C)C)c3)cccc2[nH]1)c1cc(-c2cncc(CCc3ccccc3)c2)ncc1N.
What is the InChIKey of 4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine?
The InChIKey is SALVUVCTSTYJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN5/c1-26(34-21-39(43-25-36(34)41)31-18-29(23-42-24-31)15-14-27-9-5-4-6-10-27)38-22-35-33(12-7-13-37(35)44-38)30-17-28(19-32(40)20-30)11-8-16-45(2)3/h4-7,9-10,12-13,17-25,44H,1,8,11,14-16,41H2,2-3H3.
What are the key properties of 4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine?
4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine has a molecular weight of 595.77 g/mol, XLogP of 8.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine is sourced from PubChem (CID 145254904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).