4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide

C29H35N7O2 — CID 10768115

IUPAC4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C29H35N7O2/c1-21(37)33-25-7-5-23(6-8-25)29(38)34(2)18-22-11-14-35(15-12-22)13-3-4-24-17-30-28-10-9-26(16-27(24)28)36-19-31-32-20-36/h5-10,16-17,19-20,22,30H,3-4,11-15,18H2,1-2H3,(H,33,37)
InChIKeyFJPITHOUZFAITB-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.12
Rot. Bonds9

About 4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide

4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide (PubChem CID 10768115) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide
PubChem CID10768115
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C29H35N7O2/c1-21(37)33-25-7-5-23(6-8-25)29(38)34(2)18-22-11-14-35(15-12-22)13-3-4-24-17-30-28-10-9-26(16-27(24)28)36-19-31-32-20-36/h5-10,16-17,19-20,22,30H,3-4,11-15,18H2,1-2H3,(H,33,37)
InChIKeyFJPITHOUZFAITB-UHFFFAOYSA-N
XLogP4.12
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide (CID 10768115) is 4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide is CC(=O)Nc1ccc(C(=O)N(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1.
What is the InChIKey of 4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is FJPITHOUZFAITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-21(37)33-25-7-5-23(6-8-25)29(38)34(2)18-22-11-14-35(15-12-22)13-3-4-24-17-30-28-10-9-26(16-27(24)28)36-19-31-32-20-36/h5-10,16-17,19-20,22,30H,3-4,11-15,18H2,1-2H3,(H,33,37).
What are the key properties of 4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide?
4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 513.65 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-methyl-N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 10768115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).