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

C29H24FN5S — CID 137115216

IUPAC3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESFc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C29H24FN5S/c30-28-9-8-27(36-28)21-4-3-5-24-22(21)14-26(32-24)29-23-13-19(6-7-25(23)33-34-29)20-12-18(15-31-16-20)17-35-10-1-2-11-35/h3-9,12-16,32H,1-2,10-11,17H2,(H,33,34)
InChIKeySCXYBOYBTHNMOC-UHFFFAOYSA-N
MW493.61 g/mol
LogP7.24
Rot. Bonds5

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

3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137115216) has the molecular formula C29H24FN5S and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
PubChem CID137115216
Molecular FormulaC29H24FN5S
Molecular Weight493.61 g/mol
Exact Mass493.17
IUPAC Name3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESFc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C29H24FN5S/c30-28-9-8-27(36-28)21-4-3-5-24-22(21)14-26(32-24)29-23-13-19(6-7-25(23)33-34-29)20-12-18(15-31-16-20)17-35-10-1-2-11-35/h3-9,12-16,32H,1-2,10-11,17H2,(H,33,34)
InChIKeySCXYBOYBTHNMOC-UHFFFAOYSA-N
XLogP7.24
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137115216) is 3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is Fc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)s1.
What is the InChIKey of 3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The InChIKey is SCXYBOYBTHNMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5S/c30-28-9-8-27(36-28)21-4-3-5-24-22(21)14-26(32-24)29-23-13-19(6-7-25(23)33-34-29)20-12-18(15-31-16-20)17-35-10-1-2-11-35/h3-9,12-16,32H,1-2,10-11,17H2,(H,33,34).
What are the key properties of 3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 493.61 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137115216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).