N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide

C35H35FN6O2 — CID 137115999

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)c1
InChIInChI=1S/C35H35FN6O2/c1-35(2,3)34(43)38-25-14-23(19-37-20-25)21-9-10-31-29(16-21)33(41-40-31)32-18-28-27(7-6-8-30(28)39-32)22-13-24(36)17-26(15-22)44-12-11-42(4)5/h6-10,13-20,39H,11-12H2,1-5H3,(H,38,43)(H,40,41)
InChIKeyOJIQBYFUUMFTMK-UHFFFAOYSA-N
MW590.70 g/mol
LogP7.50
Rot. Bonds8

About N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 137115999) has the molecular formula C35H35FN6O2 and a molecular weight of 590.70 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
PubChem CID137115999
Molecular FormulaC35H35FN6O2
Molecular Weight590.70 g/mol
Exact Mass590.28
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)c1
InChIInChI=1S/C35H35FN6O2/c1-35(2,3)34(43)38-25-14-23(19-37-20-25)21-9-10-31-29(16-21)33(41-40-31)32-18-28-27(7-6-8-30(28)39-32)22-13-24(36)17-26(15-22)44-12-11-42(4)5/h6-10,13-20,39H,11-12H2,1-5H3,(H,38,43)(H,40,41)
InChIKeyOJIQBYFUUMFTMK-UHFFFAOYSA-N
XLogP7.50
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (CID 137115999) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is OJIQBYFUUMFTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O2/c1-35(2,3)34(43)38-25-14-23(19-37-20-25)21-9-10-31-29(16-21)33(41-40-31)32-18-28-27(7-6-8-30(28)39-32)22-13-24(36)17-26(15-22)44-12-11-42(4)5/h6-10,13-20,39H,11-12H2,1-5H3,(H,38,43)(H,40,41).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 590.70 g/mol, XLogP of 7.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 137115999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).