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

C37H37FN6O2 — CID 137115737

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]pentanamide
SMILESCCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C37H37FN6O2/c1-2-3-9-36(45)40-28-17-26(22-39-23-28)24-10-11-34-32(19-24)37(43-42-34)35-21-31-30(7-6-8-33(31)41-35)25-16-27(38)20-29(18-25)46-15-14-44-12-4-5-13-44/h6-8,10-11,16-23,41H,2-5,9,12-15H2,1H3,(H,40,45)(H,42,43)
InChIKeyFJFCPLOWFSPXBU-UHFFFAOYSA-N
MW616.74 g/mol
LogP8.18
Rot. Bonds11

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

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]pentanamide (PubChem CID 137115737) has the molecular formula C37H37FN6O2 and a molecular weight of 616.74 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]pentanamide.

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]pentanamide
PubChem CID137115737
Molecular FormulaC37H37FN6O2
Molecular Weight616.74 g/mol
Exact Mass616.30
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]pentanamide
SMILESCCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C37H37FN6O2/c1-2-3-9-36(45)40-28-17-26(22-39-23-28)24-10-11-34-32(19-24)37(43-42-34)35-21-31-30(7-6-8-33(31)41-35)25-16-27(38)20-29(18-25)46-15-14-44-12-4-5-13-44/h6-8,10-11,16-23,41H,2-5,9,12-15H2,1H3,(H,40,45)(H,42,43)
InChIKeyFJFCPLOWFSPXBU-UHFFFAOYSA-N
XLogP8.18
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 58.18
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]pentanamide?
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]pentanamide (CID 137115737) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]pentanamide.
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]pentanamide?
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]pentanamide is CCCCC(=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]pentanamide?
The InChIKey is FJFCPLOWFSPXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O2/c1-2-3-9-36(45)40-28-17-26(22-39-23-28)24-10-11-34-32(19-24)37(43-42-34)35-21-31-30(7-6-8-33(31)41-35)25-16-27(38)20-29(18-25)46-15-14-44-12-4-5-13-44/h6-8,10-11,16-23,41H,2-5,9,12-15H2,1H3,(H,40,45)(H,42,43).
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]pentanamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]pentanamide has a molecular weight of 616.74 g/mol, XLogP of 8.18, 11 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]pentanamide is sourced from PubChem (CID 137115737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).