N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide

C29H37N7O — CID 10577311

IUPACN-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C29H37N7O/c1-22(37)33-26-7-5-23(6-8-26)18-34(2)19-24-11-14-35(15-12-24)13-3-4-25-17-30-29-10-9-27(16-28(25)29)36-20-31-32-21-36/h5-10,16-17,20-21,24,30H,3-4,11-15,18-19H2,1-2H3,(H,33,37)
InChIKeyUSDXNKHVSWSQKH-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.48
Rot. Bonds10

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

N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide (PubChem CID 10577311) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide
PubChem CID10577311
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC NameN-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIInChI=1S/C29H37N7O/c1-22(37)33-26-7-5-23(6-8-26)18-34(2)19-24-11-14-35(15-12-24)13-3-4-25-17-30-29-10-9-27(16-28(25)29)36-20-31-32-21-36/h5-10,16-17,20-21,24,30H,3-4,11-15,18-19H2,1-2H3,(H,33,37)
InChIKeyUSDXNKHVSWSQKH-UHFFFAOYSA-N
XLogP4.48
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide (CID 10577311) is N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1.
What is the InChIKey of N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide?
The InChIKey is USDXNKHVSWSQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O/c1-22(37)33-26-7-5-23(6-8-26)18-34(2)19-24-11-14-35(15-12-24)13-3-4-25-17-30-29-10-9-27(16-28(25)29)36-20-31-32-21-36/h5-10,16-17,20-21,24,30H,3-4,11-15,18-19H2,1-2H3,(H,33,37).
What are the key properties of N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide?
N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[methyl-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 10577311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).