2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole

C34H38F2N8O — CID 160817815

IUPAC2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole
SMILESFc1ccc2c(-c3cnn(C4CCNCC4)c3)c[nH]c2c1.OCCN1CCC(n2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C18H21FN4O.C16H17FN4/c19-14-1-2-16-17(11-20-18(16)9-14)13-10-21-23(12-13)15-3-5-22(6-4-15)7-8-24;17-12-1-2-14-15(9-19-16(14)7-12)11-8-20-21(10-11)13-3-5-18-6-4-13/h1-2,9-12,15,20,24H,3-8H2;1-2,7-10,13,18-19H,3-6H2
InChIKeySFDDZCAZQYBAJP-UHFFFAOYSA-N
MW612.73 g/mol
LogP5.89
Rot. Bonds6

About 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole

2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole (PubChem CID 160817815) has the molecular formula C34H38F2N8O and a molecular weight of 612.73 g/mol. Its IUPAC name is 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole.

Molecular Properties

Compound Name2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole
PubChem CID160817815
Molecular FormulaC34H38F2N8O
Molecular Weight612.73 g/mol
Exact Mass612.31
IUPAC Name2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole
SMILESFc1ccc2c(-c3cnn(C4CCNCC4)c3)c[nH]c2c1.OCCN1CCC(n2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C18H21FN4O.C16H17FN4/c19-14-1-2-16-17(11-20-18(16)9-14)13-10-21-23(12-13)15-3-5-22(6-4-15)7-8-24;17-12-1-2-14-15(9-19-16(14)7-12)11-8-20-21(10-11)13-3-5-18-6-4-13/h1-2,9-12,15,20,24H,3-8H2;1-2,7-10,13,18-19H,3-6H2
InChIKeySFDDZCAZQYBAJP-UHFFFAOYSA-N
XLogP5.89
TPSA102.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole?
The IUPAC name of 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole (CID 160817815) is 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole.
What is the SMILES notation for 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole?
The canonical SMILES for 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole is Fc1ccc2c(-c3cnn(C4CCNCC4)c3)c[nH]c2c1.OCCN1CCC(n2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1.
What is the InChIKey of 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole?
The InChIKey is SFDDZCAZQYBAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O.C16H17FN4/c19-14-1-2-16-17(11-20-18(16)9-14)13-10-21-23(12-13)15-3-5-22(6-4-15)7-8-24;17-12-1-2-14-15(9-19-16(14)7-12)11-8-20-21(10-11)13-3-5-18-6-4-13/h1-2,9-12,15,20,24H,3-8H2;1-2,7-10,13,18-19H,3-6H2.
What are the key properties of 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole?
2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole has a molecular weight of 612.73 g/mol, XLogP of 5.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole is sourced from PubChem (CID 160817815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).