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

C35H33FN6O2 — CID 137115305

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
SMILESCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C35H33FN6O2/c1-2-34(43)38-26-15-24(20-37-21-26)22-8-9-32-30(17-22)35(41-40-32)33-19-29-28(6-5-7-31(29)39-33)23-14-25(36)18-27(16-23)44-13-12-42-10-3-4-11-42/h5-9,14-21,39H,2-4,10-13H2,1H3,(H,38,43)(H,40,41)
InChIKeyGPJYOHVFKIRZOP-UHFFFAOYSA-N
MW588.69 g/mol
LogP7.40
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]propanamide

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide (PubChem CID 137115305) has the molecular formula C35H33FN6O2 and a molecular weight of 588.69 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]propanamide.

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]propanamide
PubChem CID137115305
Molecular FormulaC35H33FN6O2
Molecular Weight588.69 g/mol
Exact Mass588.26
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
SMILESCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C35H33FN6O2/c1-2-34(43)38-26-15-24(20-37-21-26)22-8-9-32-30(17-22)35(41-40-32)33-19-29-28(6-5-7-31(29)39-33)23-14-25(36)18-27(16-23)44-13-12-42-10-3-4-11-42/h5-9,14-21,39H,2-4,10-13H2,1H3,(H,38,43)(H,40,41)
InChIKeyGPJYOHVFKIRZOP-UHFFFAOYSA-N
XLogP7.40
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 57.40
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]propanamide?
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]propanamide (CID 137115305) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide.
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]propanamide?
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]propanamide is CCC(=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]propanamide?
The InChIKey is GPJYOHVFKIRZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O2/c1-2-34(43)38-26-15-24(20-37-21-26)22-8-9-32-30(17-22)35(41-40-32)33-19-29-28(6-5-7-31(29)39-33)23-14-25(36)18-27(16-23)44-13-12-42-10-3-4-11-42/h5-9,14-21,39H,2-4,10-13H2,1H3,(H,38,43)(H,40,41).
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]propanamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide has a molecular weight of 588.69 g/mol, XLogP of 7.40, 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]propanamide is sourced from PubChem (CID 137115305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).