(E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol

C15H14Cl2N4O — CID 170426705

IUPAC(E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol
SMILESOC/C=C/CNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C15H14Cl2N4O/c16-11-5-12(18-3-1-2-4-22)13-10(9-6-20-21-7-9)8-19-15(13)14(11)17/h1-2,5-8,18-19,22H,3-4H2,(H,20,21)/b2-1+
InChIKeyBPRQSXQOSHAEFU-OWOJBTEDSA-N
MW337.21 g/mol
LogP3.83
Rot. Bonds5

About (E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol

(E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol (PubChem CID 170426705) has the molecular formula C15H14Cl2N4O and a molecular weight of 337.21 g/mol. Its IUPAC name is (E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol
PubChem CID170426705
Molecular FormulaC15H14Cl2N4O
Molecular Weight337.21 g/mol
Exact Mass336.05
IUPAC Name(E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol
SMILESOC/C=C/CNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12
InChIInChI=1S/C15H14Cl2N4O/c16-11-5-12(18-3-1-2-4-22)13-10(9-6-20-21-7-9)8-19-15(13)14(11)17/h1-2,5-8,18-19,22H,3-4H2,(H,20,21)/b2-1+
InChIKeyBPRQSXQOSHAEFU-OWOJBTEDSA-N
XLogP3.83
TPSA76.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 170426522

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol?
The IUPAC name of (E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol (CID 170426705) is (E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol.
What is the SMILES notation for (E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol?
The canonical SMILES for (E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol is OC/C=C/CNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12.
What is the InChIKey of (E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol?
The InChIKey is BPRQSXQOSHAEFU-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H14Cl2N4O/c16-11-5-12(18-3-1-2-4-22)13-10(9-6-20-21-7-9)8-19-15(13)14(11)17/h1-2,5-8,18-19,22H,3-4H2,(H,20,21)/b2-1+.
What are the key properties of (E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol?
(E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol has a molecular weight of 337.21 g/mol, XLogP of 3.83, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]amino]but-2-en-1-ol is sourced from PubChem (CID 170426705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).