3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole

C33H30FN5O — CID 137115343

IUPAC3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole
SMILESCc1ccncc1-c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cccc4[nH]3)c2c1
InChIInChI=1S/C33H30FN5O/c1-21-9-10-35-20-29(21)22-7-8-31-28(17-22)33(38-37-31)32-19-27-26(5-4-6-30(27)36-32)23-15-24(34)18-25(16-23)40-14-13-39-11-2-3-12-39/h4-10,15-20,36H,2-3,11-14H2,1H3,(H,37,38)
InChIKeyDERYOEKXLCGNRH-UHFFFAOYSA-N
MW531.64 g/mol
LogP7.36
Rot. Bonds7

About 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole (PubChem CID 137115343) has the molecular formula C33H30FN5O and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole
PubChem CID137115343
Molecular FormulaC33H30FN5O
Molecular Weight531.64 g/mol
Exact Mass531.24
IUPAC Name3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole
SMILESCc1ccncc1-c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cccc4[nH]3)c2c1
InChIInChI=1S/C33H30FN5O/c1-21-9-10-35-20-29(21)22-7-8-31-28(17-22)33(38-37-31)32-19-27-26(5-4-6-30(27)36-32)23-15-24(34)18-25(16-23)40-14-13-39-11-2-3-12-39/h4-10,15-20,36H,2-3,11-14H2,1H3,(H,37,38)
InChIKeyDERYOEKXLCGNRH-UHFFFAOYSA-N
XLogP7.36
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole?
The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole (CID 137115343) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole.
What is the SMILES notation for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole?
The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole is Cc1ccncc1-c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cccc4[nH]3)c2c1.
What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole?
The InChIKey is DERYOEKXLCGNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O/c1-21-9-10-35-20-29(21)22-7-8-31-28(17-22)33(38-37-31)32-19-27-26(5-4-6-30(27)36-32)23-15-24(34)18-25(16-23)40-14-13-39-11-2-3-12-39/h4-10,15-20,36H,2-3,11-14H2,1H3,(H,37,38).
What are the key properties of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole?
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole has a molecular weight of 531.64 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137115343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).