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

C36H35FN6O2 — CID 137115609

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C36H35FN6O2/c1-43(2)12-13-45-28-16-24(14-26(37)18-28)29-8-5-9-32-30(29)19-34(40-32)35-31-17-23(10-11-33(31)41-42-35)25-15-27(21-38-20-25)39-36(44)22-6-3-4-7-22/h5,8-11,14-22,40H,3-4,6-7,12-13H2,1-2H3,(H,39,44)(H,41,42)
InChIKeyMNILNNMMIOKQOI-UHFFFAOYSA-N
MW602.71 g/mol
LogP7.65
Rot. Bonds9

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

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide (PubChem CID 137115609) has the molecular formula C36H35FN6O2 and a molecular weight of 602.71 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]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide
PubChem CID137115609
Molecular FormulaC36H35FN6O2
Molecular Weight602.71 g/mol
Exact Mass602.28
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C36H35FN6O2/c1-43(2)12-13-45-28-16-24(14-26(37)18-28)29-8-5-9-32-30(29)19-34(40-32)35-31-17-23(10-11-33(31)41-42-35)25-15-27(21-38-20-25)39-36(44)22-6-3-4-7-22/h5,8-11,14-22,40H,3-4,6-7,12-13H2,1-2H3,(H,39,44)(H,41,42)
InChIKeyMNILNNMMIOKQOI-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-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide (CID 137115609) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide.
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]cyclopentanecarboxamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCC7)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]cyclopentanecarboxamide?
The InChIKey is MNILNNMMIOKQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O2/c1-43(2)12-13-45-28-16-24(14-26(37)18-28)29-8-5-9-32-30(29)19-34(40-32)35-31-17-23(10-11-33(31)41-42-35)25-15-27(21-38-20-25)39-36(44)22-6-3-4-7-22/h5,8-11,14-22,40H,3-4,6-7,12-13H2,1-2H3,(H,39,44)(H,41,42).
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]cyclopentanecarboxamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide 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-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 137115609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).