N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide

C36H35FN6O2 — CID 137115783

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C36H35FN6O2/c1-22(2)36(44)39-27-15-25(20-38-21-27)23-8-9-33-31(17-23)35(42-41-33)34-19-30-29(6-5-7-32(30)40-34)24-14-26(37)18-28(16-24)45-13-12-43-10-3-4-11-43/h5-9,14-22,40H,3-4,10-13H2,1-2H3,(H,39,44)(H,41,42)
InChIKeyLKXFROSFIBGYDK-UHFFFAOYSA-N
MW602.71 g/mol
LogP7.65
Rot. Bonds9

About N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 137115783) has the molecular formula C36H35FN6O2 and a molecular weight of 602.71 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
PubChem CID137115783
Molecular FormulaC36H35FN6O2
Molecular Weight602.71 g/mol
Exact Mass602.28
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C36H35FN6O2/c1-22(2)36(44)39-27-15-25(20-38-21-27)23-8-9-33-31(17-23)35(42-41-33)34-19-30-29(6-5-7-32(30)40-34)24-14-26(37)18-28(16-24)45-13-12-43-10-3-4-11-43/h5-9,14-22,40H,3-4,10-13H2,1-2H3,(H,39,44)(H,41,42)
InChIKeyLKXFROSFIBGYDK-UHFFFAOYSA-N
XLogP7.65
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 57.65
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-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 137115783) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?
The InChIKey is LKXFROSFIBGYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O2/c1-22(2)36(44)39-27-15-25(20-38-21-27)23-8-9-33-31(17-23)35(42-41-33)34-19-30-29(6-5-7-32(30)40-34)24-14-26(37)18-28(16-24)45-13-12-43-10-3-4-11-43/h5-9,14-22,40H,3-4,10-13H2,1-2H3,(H,39,44)(H,41,42).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 602.71 g/mol, XLogP of 7.65, 9 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-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 137115783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).