2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol

C16H19ClN6O2 — CID 170610154

IUPAC2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol
SMILESCOc1cc(Cl)cc2c1c(-c1cn[nH]c1)cn2/C(N)=C/N(N)CCO
InChIInChI=1S/C16H19ClN6O2/c1-25-14-5-11(17)4-13-16(14)12(10-6-20-21-7-10)8-23(13)15(18)9-22(19)2-3-24/h4-9,24H,2-3,18-19H2,1H3,(H,20,21)/b15-9+
InChIKeyPVNTXMXBJNJBKB-OQLLNIDSSA-N
MW362.82 g/mol
LogP1.58
Rot. Bonds6

About 2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol

2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol (PubChem CID 170610154) has the molecular formula C16H19ClN6O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol.

Molecular Properties

Compound Name2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol
PubChem CID170610154
Molecular FormulaC16H19ClN6O2
Molecular Weight362.82 g/mol
Exact Mass362.13
IUPAC Name2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol
SMILESCOc1cc(Cl)cc2c1c(-c1cn[nH]c1)cn2/C(N)=C/N(N)CCO
InChIInChI=1S/C16H19ClN6O2/c1-25-14-5-11(17)4-13-16(14)12(10-6-20-21-7-10)8-23(13)15(18)9-22(19)2-3-24/h4-9,24H,2-3,18-19H2,1H3,(H,20,21)/b15-9+
InChIKeyPVNTXMXBJNJBKB-OQLLNIDSSA-N
XLogP1.58
TPSA118.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol?
The IUPAC name of 2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol (CID 170610154) is 2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol.
What is the SMILES notation for 2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol?
The canonical SMILES for 2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol is COc1cc(Cl)cc2c1c(-c1cn[nH]c1)cn2/C(N)=C/N(N)CCO.
What is the InChIKey of 2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol?
The InChIKey is PVNTXMXBJNJBKB-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H19ClN6O2/c1-25-14-5-11(17)4-13-16(14)12(10-6-20-21-7-10)8-23(13)15(18)9-22(19)2-3-24/h4-9,24H,2-3,18-19H2,1H3,(H,20,21)/b15-9+.
What are the key properties of 2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol?
2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol has a molecular weight of 362.82 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(E)-2-amino-2-[6-chloro-4-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol is sourced from PubChem (CID 170610154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).