2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide

C26H23N5O2 — CID 92582789

IUPAC2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide
SMILESC[C@@H](NC(=O)CN1N=C(c2ccccc2)Cn2c(cc3ccccc32)C1=O)c1ccncc1
InChIInChI=1S/C26H23N5O2/c1-18(19-11-13-27-14-12-19)28-25(32)17-31-26(33)24-15-21-9-5-6-10-23(21)30(24)16-22(29-31)20-7-3-2-4-8-20/h2-15,18H,16-17H2,1H3,(H,28,32)/t18-/m1/s1
InChIKeyDTKVKGZWRJMGGH-GOSISDBHSA-N
MW437.50 g/mol
LogP3.77
Rot. Bonds5

About 2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide

2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide (PubChem CID 92582789) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide.

Molecular Properties

Compound Name2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide
PubChem CID92582789
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide
SMILESC[C@@H](NC(=O)CN1N=C(c2ccccc2)Cn2c(cc3ccccc32)C1=O)c1ccncc1
InChIInChI=1S/C26H23N5O2/c1-18(19-11-13-27-14-12-19)28-25(32)17-31-26(33)24-15-21-9-5-6-10-23(21)30(24)16-22(29-31)20-7-3-2-4-8-20/h2-15,18H,16-17H2,1H3,(H,28,32)/t18-/m1/s1
InChIKeyDTKVKGZWRJMGGH-GOSISDBHSA-N
XLogP3.77
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide?
The IUPAC name of 2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide (CID 92582789) is 2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide.
What is the SMILES notation for 2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide?
The canonical SMILES for 2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide is C[C@@H](NC(=O)CN1N=C(c2ccccc2)Cn2c(cc3ccccc32)C1=O)c1ccncc1.
What is the InChIKey of 2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide?
The InChIKey is DTKVKGZWRJMGGH-GOSISDBHSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-18(19-11-13-27-14-12-19)28-25(32)17-31-26(33)24-15-21-9-5-6-10-23(21)30(24)16-22(29-31)20-7-3-2-4-8-20/h2-15,18H,16-17H2,1H3,(H,28,32)/t18-/m1/s1.
What are the key properties of 2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide?
2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-4-phenyl-5H-[1,2,5]triazepino[5,4-a]indol-2-yl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide is sourced from PubChem (CID 92582789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).