N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide

C27H31N5O — CID 24791554

IUPACN-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2c(C)n(C)c3ccccc23)CC1
InChIInChI=1S/C27H31N5O/c1-19-8-4-5-9-22(19)27(33)29-26-12-15-28-32(26)21-13-16-31(17-14-21)18-24-20(2)30(3)25-11-7-6-10-23(24)25/h4-12,15,21H,13-14,16-18H2,1-3H3,(H,29,33)
InChIKeyWKVLPSUPYFSSKX-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.08
Rot. Bonds5

About N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide

N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide (PubChem CID 24791554) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide
PubChem CID24791554
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC NameN-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2c(C)n(C)c3ccccc23)CC1
InChIInChI=1S/C27H31N5O/c1-19-8-4-5-9-22(19)27(33)29-26-12-15-28-32(26)21-13-16-31(17-14-21)18-24-20(2)30(3)25-11-7-6-10-23(24)25/h4-12,15,21H,13-14,16-18H2,1-3H3,(H,29,33)
InChIKeyWKVLPSUPYFSSKX-UHFFFAOYSA-N
XLogP5.08
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide?
The IUPAC name of N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide (CID 24791554) is N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide?
The canonical SMILES for N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2c(C)n(C)c3ccccc23)CC1.
What is the InChIKey of N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide?
The InChIKey is WKVLPSUPYFSSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-19-8-4-5-9-22(19)27(33)29-26-12-15-28-32(26)21-13-16-31(17-14-21)18-24-20(2)30(3)25-11-7-6-10-23(24)25/h4-12,15,21H,13-14,16-18H2,1-3H3,(H,29,33).
What are the key properties of N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide?
N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide has a molecular weight of 441.58 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(1,2-dimethylindol-3-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 24791554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).