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

C38H33FN6O2 — CID 137115545

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C38H33FN6O2/c1-45(2)13-14-47-30-18-26(16-28(39)20-30)31-9-6-10-34-32(31)21-36(42-34)38-33-19-25(11-12-35(33)43-44-38)27-17-29(23-40-22-27)41-37(46)15-24-7-4-3-5-8-24/h3-12,16-23,42H,13-15H2,1-2H3,(H,41,46)(H,43,44)
InChIKeyVXHVWTFEYACZKV-UHFFFAOYSA-N
MW624.72 g/mol
LogP7.70
Rot. Bonds10

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

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 137115545) has the molecular formula C38H33FN6O2 and a molecular weight of 624.72 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-phenylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
PubChem CID137115545
Molecular FormulaC38H33FN6O2
Molecular Weight624.72 g/mol
Exact Mass624.26
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C38H33FN6O2/c1-45(2)13-14-47-30-18-26(16-28(39)20-30)31-9-6-10-34-32(31)21-36(42-34)38-33-19-25(11-12-35(33)43-44-38)27-17-29(23-40-22-27)41-37(46)15-24-7-4-3-5-8-24/h3-12,16-23,42H,13-15H2,1-2H3,(H,41,46)(H,43,44)
InChIKeyVXHVWTFEYACZKV-UHFFFAOYSA-N
XLogP7.70
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 57.70
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-phenylacetamide?
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-phenylacetamide (CID 137115545) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.
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-phenylacetamide?
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-phenylacetamide is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)Cc7ccccc7)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-phenylacetamide?
The InChIKey is VXHVWTFEYACZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN6O2/c1-45(2)13-14-47-30-18-26(16-28(39)20-30)31-9-6-10-34-32(31)21-36(42-34)38-33-19-25(11-12-35(33)43-44-38)27-17-29(23-40-22-27)41-37(46)15-24-7-4-3-5-8-24/h3-12,16-23,42H,13-15H2,1-2H3,(H,41,46)(H,43,44).
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-phenylacetamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 624.72 g/mol, XLogP of 7.70, 10 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-phenylacetamide is sourced from PubChem (CID 137115545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).