2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol

C15H16Cl2N4O2 — CID 170426758

IUPAC2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol
SMILESOCC(CO)CNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C15H16Cl2N4O2/c16-11-1-12(18-2-8(6-22)7-23)13-10(9-3-20-21-4-9)5-19-15(13)14(11)17/h1,3-5,8,18-19,22-23H,2,6-7H2,(H,20,21)
InChIKeyNERYRCIHACUHCV-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.88
Rot. Bonds6

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

2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol (PubChem CID 170426758) has the molecular formula C15H16Cl2N4O2 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol
PubChem CID170426758
Molecular FormulaC15H16Cl2N4O2
Molecular Weight355.23 g/mol
Exact Mass354.07
IUPAC Name2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol
SMILESOCC(CO)CNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C15H16Cl2N4O2/c16-11-1-12(18-2-8(6-22)7-23)13-10(9-3-20-21-4-9)5-19-15(13)14(11)17/h1,3-5,8,18-19,22-23H,2,6-7H2,(H,20,21)
InChIKeyNERYRCIHACUHCV-UHFFFAOYSA-N
XLogP2.88
TPSA96.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol with MolForge

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Related Compounds

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CID 170427672
US20230391786, Example 177
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Frequently Asked Questions

What is the IUPAC name of 2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol?
The IUPAC name of 2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol (CID 170426758) is 2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol.
What is the SMILES notation for 2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol?
The canonical SMILES for 2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol is OCC(CO)CNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12.
What is the InChIKey of 2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol?
The InChIKey is NERYRCIHACUHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O2/c16-11-1-12(18-2-8(6-22)7-23)13-10(9-3-20-21-4-9)5-19-15(13)14(11)17/h1,3-5,8,18-19,22-23H,2,6-7H2,(H,20,21).
What are the key properties of 2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol?
2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol has a molecular weight of 355.23 g/mol, XLogP of 2.88, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]methyl]propane-1,3-diol is sourced from PubChem (CID 170426758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).