2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide

C34H29N11O3 — CID 129301413

IUPAC2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCOc1ccc2c(ccn2CC(=O)Nc2n[nH]c(-c3cc(Cc4ccc(CC(=O)Nc5n[nH]c(-c6ccccn6)n5)cc4)ccn3)n2)c1
InChIInChI=1S/C34H29N11O3/c1-48-25-9-10-28-24(19-25)12-15-45(28)20-30(47)38-34-40-32(42-44-34)27-17-23(11-14-36-27)16-21-5-7-22(8-6-21)18-29(46)37-33-39-31(41-43-33)26-4-2-3-13-35-26/h2-15,17,19H,16,18,20H2,1H3,(H2,37,39,41,43,46)(H2,38,40,42,44,47)
InChIKeyZHNCVDOHTBFDAM-UHFFFAOYSA-N
MW639.68 g/mol
LogP4.42
Rot. Bonds11

About 2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide

2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide (PubChem CID 129301413) has the molecular formula C34H29N11O3 and a molecular weight of 639.68 g/mol. Its IUPAC name is 2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide
PubChem CID129301413
Molecular FormulaC34H29N11O3
Molecular Weight639.68 g/mol
Exact Mass639.25
IUPAC Name2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCOc1ccc2c(ccn2CC(=O)Nc2n[nH]c(-c3cc(Cc4ccc(CC(=O)Nc5n[nH]c(-c6ccccn6)n5)cc4)ccn3)n2)c1
InChIInChI=1S/C34H29N11O3/c1-48-25-9-10-28-24(19-25)12-15-45(28)20-30(47)38-34-40-32(42-44-34)27-17-23(11-14-36-27)16-21-5-7-22(8-6-21)18-29(46)37-33-39-31(41-43-33)26-4-2-3-13-35-26/h2-15,17,19H,16,18,20H2,1H3,(H2,37,39,41,43,46)(H2,38,40,42,44,47)
InChIKeyZHNCVDOHTBFDAM-UHFFFAOYSA-N
XLogP4.42
TPSA181.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.68
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide (CID 129301413) is 2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide is COc1ccc2c(ccn2CC(=O)Nc2n[nH]c(-c3cc(Cc4ccc(CC(=O)Nc5n[nH]c(-c6ccccn6)n5)cc4)ccn3)n2)c1.
What is the InChIKey of 2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide?
The InChIKey is ZHNCVDOHTBFDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N11O3/c1-48-25-9-10-28-24(19-25)12-15-45(28)20-30(47)38-34-40-32(42-44-34)27-17-23(11-14-36-27)16-21-5-7-22(8-6-21)18-29(46)37-33-39-31(41-43-33)26-4-2-3-13-35-26/h2-15,17,19H,16,18,20H2,1H3,(H2,37,39,41,43,46)(H2,38,40,42,44,47).
What are the key properties of 2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide?
2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide has a molecular weight of 639.68 g/mol, XLogP of 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-[[2-(5-methoxyindol-1-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]methyl]phenyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 129301413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).