5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole

C25H28N4O — CID 121362585

IUPAC5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C25H28N4O/c1-17-15-24(30-2)21(20-10-12-26-25(17)20)16-29-14-4-3-5-23(29)19-8-6-18(7-9-19)22-11-13-27-28-22/h6-13,15,23,26H,3-5,14,16H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyAWNIBQJCDRHYFM-QHCPKHFHSA-N
MW400.53 g/mol
LogP5.60
Rot. Bonds5

About 5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole

5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole (PubChem CID 121362585) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole
PubChem CID121362585
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C25H28N4O/c1-17-15-24(30-2)21(20-10-12-26-25(17)20)16-29-14-4-3-5-23(29)19-8-6-18(7-9-19)22-11-13-27-28-22/h6-13,15,23,26H,3-5,14,16H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyAWNIBQJCDRHYFM-QHCPKHFHSA-N
XLogP5.60
TPSA56.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole?
The IUPAC name of 5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole (CID 121362585) is 5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole?
The canonical SMILES for 5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole is COc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole?
The InChIKey is AWNIBQJCDRHYFM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N4O/c1-17-15-24(30-2)21(20-10-12-26-25(17)20)16-29-14-4-3-5-23(29)19-8-6-18(7-9-19)22-11-13-27-28-22/h6-13,15,23,26H,3-5,14,16H2,1-2H3,(H,27,28)/t23-/m0/s1.
What are the key properties of 5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole?
5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole has a molecular weight of 400.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-7-methyl-4-[[(2S)-2-[4-(1H-pyrazol-5-yl)phenyl]piperidin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 121362585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).