3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

C31H26FN5 — CID 137038629

IUPAC3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESFc1cccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C31H26FN5/c32-24-6-3-5-22(14-24)25-7-4-8-28-26(25)16-30(34-28)31-27-15-21(9-10-29(27)35-36-31)23-13-20(17-33-18-23)19-37-11-1-2-12-37/h3-10,13-18,34H,1-2,11-12,19H2,(H,35,36)
InChIKeyACJAIGNKGCCOET-UHFFFAOYSA-N
MW487.58 g/mol
LogP7.18
Rot. Bonds5

About 3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137038629) has the molecular formula C31H26FN5 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
PubChem CID137038629
Molecular FormulaC31H26FN5
Molecular Weight487.58 g/mol
Exact Mass487.22
IUPAC Name3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESFc1cccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C31H26FN5/c32-24-6-3-5-22(14-24)25-7-4-8-28-26(25)16-30(34-28)31-27-15-21(9-10-29(27)35-36-31)23-13-20(17-33-18-23)19-37-11-1-2-12-37/h3-10,13-18,34H,1-2,11-12,19H2,(H,35,36)
InChIKeyACJAIGNKGCCOET-UHFFFAOYSA-N
XLogP7.18
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137038629) is 3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is Fc1cccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The InChIKey is ACJAIGNKGCCOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5/c32-24-6-3-5-22(14-24)25-7-4-8-28-26(25)16-30(34-28)31-27-15-21(9-10-29(27)35-36-31)23-13-20(17-33-18-23)19-37-11-1-2-12-37/h3-10,13-18,34H,1-2,11-12,19H2,(H,35,36).
What are the key properties of 3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 487.58 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137038629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).