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

C36H36FN7O2 — CID 137115520

IUPAC2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESCN(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C36H36FN7O2/c1-43(2)22-35(45)39-27-15-25(20-38-21-27)23-8-9-33-31(17-23)36(42-41-33)34-19-30-29(6-5-7-32(30)40-34)24-14-26(37)18-28(16-24)46-13-12-44-10-3-4-11-44/h5-9,14-21,40H,3-4,10-13,22H2,1-2H3,(H,39,45)(H,41,42)
InChIKeyFXGPSILGYIIEOF-UHFFFAOYSA-N
MW617.73 g/mol
LogP6.55
Rot. Bonds10

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

2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide (PubChem CID 137115520) has the molecular formula C36H36FN7O2 and a molecular weight of 617.73 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
PubChem CID137115520
Molecular FormulaC36H36FN7O2
Molecular Weight617.73 g/mol
Exact Mass617.29
IUPAC Name2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESCN(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C36H36FN7O2/c1-43(2)22-35(45)39-27-15-25(20-38-21-27)23-8-9-33-31(17-23)36(42-41-33)34-19-30-29(6-5-7-32(30)40-34)24-14-26(37)18-28(16-24)46-13-12-44-10-3-4-11-44/h5-9,14-21,40H,3-4,10-13,22H2,1-2H3,(H,39,45)(H,41,42)
InChIKeyFXGPSILGYIIEOF-UHFFFAOYSA-N
XLogP6.55
TPSA102.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide (CID 137115520) is 2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide is CN(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of 2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The InChIKey is FXGPSILGYIIEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O2/c1-43(2)22-35(45)39-27-15-25(20-38-21-27)23-8-9-33-31(17-23)36(42-41-33)34-19-30-29(6-5-7-32(30)40-34)24-14-26(37)18-28(16-24)46-13-12-44-10-3-4-11-44/h5-9,14-21,40H,3-4,10-13,22H2,1-2H3,(H,39,45)(H,41,42).
What are the key properties of 2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide has a molecular weight of 617.73 g/mol, XLogP of 6.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137115520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).