N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide

C16H13Cl2N7O — CID 170427222

IUPACN-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1cnnc1)NCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1
InChIInChI=1S/C16H13Cl2N7O/c17-11-2-1-10-14(9-3-20-21-4-9)12(24-16(10)15(11)18)5-19-13(26)6-25-7-22-23-8-25/h1-4,7-8,24H,5-6H2,(H,19,26)(H,20,21)
InChIKeyQZEIHBJXWGSSFP-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.77
Rot. Bonds5

About N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide

N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide (PubChem CID 170427222) has the molecular formula C16H13Cl2N7O and a molecular weight of 390.23 g/mol. Its IUPAC name is N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide
PubChem CID170427222
Molecular FormulaC16H13Cl2N7O
Molecular Weight390.23 g/mol
Exact Mass389.06
IUPAC NameN-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1cnnc1)NCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1
InChIInChI=1S/C16H13Cl2N7O/c17-11-2-1-10-14(9-3-20-21-4-9)12(24-16(10)15(11)18)5-19-13(26)6-25-7-22-23-8-25/h1-4,7-8,24H,5-6H2,(H,19,26)(H,20,21)
InChIKeyQZEIHBJXWGSSFP-UHFFFAOYSA-N
XLogP2.77
TPSA104.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(3,4-dichlorobenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16114010
N-((R)-1-(4-(3,4-dichlorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204237
US20230391786, Example 20
CID 170426488
US20230391786, Example 154
CID 170426540
US20230391786, Example 12
CID 170426549
US20230391786, Example 328
CID 170426577
US20230391786, Example 240
CID 170426694
US20230391786, Example 311
CID 170426708
US20230391786, Example 297
CID 170426718
US20230391786, Example 5
CID 170426740
US20230391786, Example 178
CID 170426761
US20230391786, Example 8
CID 170426767

Frequently Asked Questions

What is the IUPAC name of N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide (CID 170427222) is N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide is O=C(Cn1cnnc1)NCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1.
What is the InChIKey of N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide?
The InChIKey is QZEIHBJXWGSSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N7O/c17-11-2-1-10-14(9-3-20-21-4-9)12(24-16(10)15(11)18)5-19-13(26)6-25-7-22-23-8-25/h1-4,7-8,24H,5-6H2,(H,19,26)(H,20,21).
What are the key properties of N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide?
N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide has a molecular weight of 390.23 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-(1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 170427222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).