5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole

C23H29N3 — CID 59159126

IUPAC5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
SMILESCC(C)c1ccc(CN2CCC[C@@H](Cc3ccc4[nH]ncc4c3)C2)cc1
InChIInChI=1S/C23H29N3/c1-17(2)21-8-5-18(6-9-21)15-26-11-3-4-20(16-26)12-19-7-10-23-22(13-19)14-24-25-23/h5-10,13-14,17,20H,3-4,11-12,15-16H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyIVWYMSQXWXGHGG-FQEVSTJZSA-N
MW347.51 g/mol
LogP5.14
Rot. Bonds5

About 5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole

5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole (PubChem CID 59159126) has the molecular formula C23H29N3 and a molecular weight of 347.51 g/mol. Its IUPAC name is 5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole.

Molecular Properties

Compound Name5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
PubChem CID59159126
Molecular FormulaC23H29N3
Molecular Weight347.51 g/mol
Exact Mass347.24
IUPAC Name5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
SMILESCC(C)c1ccc(CN2CCC[C@@H](Cc3ccc4[nH]ncc4c3)C2)cc1
InChIInChI=1S/C23H29N3/c1-17(2)21-8-5-18(6-9-21)15-26-11-3-4-20(16-26)12-19-7-10-23-22(13-19)14-24-25-23/h5-10,13-14,17,20H,3-4,11-12,15-16H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyIVWYMSQXWXGHGG-FQEVSTJZSA-N
XLogP5.14
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole?
The IUPAC name of 5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole (CID 59159126) is 5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole.
What is the SMILES notation for 5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole?
The canonical SMILES for 5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole is CC(C)c1ccc(CN2CCC[C@@H](Cc3ccc4[nH]ncc4c3)C2)cc1.
What is the InChIKey of 5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole?
The InChIKey is IVWYMSQXWXGHGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3/c1-17(2)21-8-5-18(6-9-21)15-26-11-3-4-20(16-26)12-19-7-10-23-22(13-19)14-24-25-23/h5-10,13-14,17,20H,3-4,11-12,15-16H2,1-2H3,(H,24,25)/t20-/m0/s1.
What are the key properties of 5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole?
5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole has a molecular weight of 347.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole is sourced from PubChem (CID 59159126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).