N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide

C16H15Cl2N5O4 — CID 170426690

IUPACN-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NCc1[nH]c2c(Cl)c(Cl)cc(NC(=O)CO)c2c1-c1cn[nH]c1
InChIInChI=1S/C16H15Cl2N5O4/c17-8-1-9(22-12(27)6-25)14-13(7-2-20-21-3-7)10(4-19-11(26)5-24)23-16(14)15(8)18/h1-3,23-25H,4-6H2,(H,19,26)(H,20,21)(H,22,27)
InChIKeyVDODRKGBEIGNGI-UHFFFAOYSA-N
MW412.23 g/mol
LogP1.40
Rot. Bonds6

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

N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide (PubChem CID 170426690) has the molecular formula C16H15Cl2N5O4 and a molecular weight of 412.23 g/mol. Its IUPAC name is N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide
PubChem CID170426690
Molecular FormulaC16H15Cl2N5O4
Molecular Weight412.23 g/mol
Exact Mass411.05
IUPAC NameN-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NCc1[nH]c2c(Cl)c(Cl)cc(NC(=O)CO)c2c1-c1cn[nH]c1
InChIInChI=1S/C16H15Cl2N5O4/c17-8-1-9(22-12(27)6-25)14-13(7-2-20-21-3-7)10(4-19-11(26)5-24)23-16(14)15(8)18/h1-3,23-25H,4-6H2,(H,19,26)(H,20,21)(H,22,27)
InChIKeyVDODRKGBEIGNGI-UHFFFAOYSA-N
XLogP1.40
TPSA143.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.23
LogP ≤ 51.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
US20230391786, Example 274
CID 170426644
US20230391786, Example 273
CID 170426661
US20230391786, Example 170
CID 170426687
US20230391786, Example 276
CID 170426803
US20230391786, Example 123
CID 170426818
US20230391786, Example 256
CID 170426856
US20230391786, Example 272
CID 170426886
US20230391786, Example 225
CID 170426951
US20230391786, Example 275
CID 170427041

Frequently Asked Questions

What is the IUPAC name of N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide?
The IUPAC name of N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide (CID 170426690) is N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide?
The canonical SMILES for N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide is O=C(CO)NCc1[nH]c2c(Cl)c(Cl)cc(NC(=O)CO)c2c1-c1cn[nH]c1.
What is the InChIKey of N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide?
The InChIKey is VDODRKGBEIGNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5O4/c17-8-1-9(22-12(27)6-25)14-13(7-2-20-21-3-7)10(4-19-11(26)5-24)23-16(14)15(8)18/h1-3,23-25H,4-6H2,(H,19,26)(H,20,21)(H,22,27).
What are the key properties of N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide?
N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide has a molecular weight of 412.23 g/mol, XLogP of 1.40, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6,7-dichloro-4-[(2-hydroxyacetyl)amino]-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 170426690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).