6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole

C33H35N5O — CID 15981296

IUPAC6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole
SMILESc1cc(Oc2ccc3cc(C4(c5ccc(-c6cn[nH]c6)cc5)CCNCC4)[nH]c3c2)cc(N2CCCCC2)c1
InChIInChI=1S/C33H35N5O/c1-2-17-38(18-3-1)28-5-4-6-29(20-28)39-30-12-9-25-19-32(37-31(25)21-30)33(13-15-34-16-14-33)27-10-7-24(8-11-27)26-22-35-36-23-26/h4-12,19-23,34,37H,1-3,13-18H2,(H,35,36)
InChIKeyHXIYTANIVULHKA-UHFFFAOYSA-N
MW517.68 g/mol
LogP7.01
Rot. Bonds6

About 6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole

6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole (PubChem CID 15981296) has the molecular formula C33H35N5O and a molecular weight of 517.68 g/mol. Its IUPAC name is 6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole
PubChem CID15981296
Molecular FormulaC33H35N5O
Molecular Weight517.68 g/mol
Exact Mass517.28
IUPAC Name6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole
SMILESc1cc(Oc2ccc3cc(C4(c5ccc(-c6cn[nH]c6)cc5)CCNCC4)[nH]c3c2)cc(N2CCCCC2)c1
InChIInChI=1S/C33H35N5O/c1-2-17-38(18-3-1)28-5-4-6-29(20-28)39-30-12-9-25-19-32(37-31(25)21-30)33(13-15-34-16-14-33)27-10-7-24(8-11-27)26-22-35-36-23-26/h4-12,19-23,34,37H,1-3,13-18H2,(H,35,36)
InChIKeyHXIYTANIVULHKA-UHFFFAOYSA-N
XLogP7.01
TPSA68.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole?
The IUPAC name of 6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole (CID 15981296) is 6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole is c1cc(Oc2ccc3cc(C4(c5ccc(-c6cn[nH]c6)cc5)CCNCC4)[nH]c3c2)cc(N2CCCCC2)c1.
What is the InChIKey of 6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole?
The InChIKey is HXIYTANIVULHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O/c1-2-17-38(18-3-1)28-5-4-6-29(20-28)39-30-12-9-25-19-32(37-31(25)21-30)33(13-15-34-16-14-33)27-10-7-24(8-11-27)26-22-35-36-23-26/h4-12,19-23,34,37H,1-3,13-18H2,(H,35,36).
What are the key properties of 6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole?
6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole has a molecular weight of 517.68 g/mol, XLogP of 7.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-piperidin-1-ylphenoxy)-2-[4-[4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 15981296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).