2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol

C16H19ClN6O2 — CID 170610162

IUPAC2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol
SMILESCOc1cc2c(-c3cn[nH]c3)cn(/C(N)=C/N(N)CCO)c2cc1Cl
InChIInChI=1S/C16H19ClN6O2/c1-25-15-4-11-12(10-6-20-21-7-10)8-23(14(11)5-13(15)17)16(18)9-22(19)2-3-24/h4-9,24H,2-3,18-19H2,1H3,(H,20,21)/b16-9+
InChIKeyDOFMWYNVCYAGIV-CXUHLZMHSA-N
MW362.82 g/mol
LogP1.58
Rot. Bonds6

About 2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol

2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol (PubChem CID 170610162) 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-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol.

Molecular Properties

Compound Name2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol
PubChem CID170610162
Molecular FormulaC16H19ClN6O2
Molecular Weight362.82 g/mol
Exact Mass362.13
IUPAC Name2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol
SMILESCOc1cc2c(-c3cn[nH]c3)cn(/C(N)=C/N(N)CCO)c2cc1Cl
InChIInChI=1S/C16H19ClN6O2/c1-25-15-4-11-12(10-6-20-21-7-10)8-23(14(11)5-13(15)17)16(18)9-22(19)2-3-24/h4-9,24H,2-3,18-19H2,1H3,(H,20,21)/b16-9+
InChIKeyDOFMWYNVCYAGIV-CXUHLZMHSA-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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Related Compounds

Ly-2874455
CID 46944259
(E)-2-(4-(2-(5-(1-(3,5-Dichloropyridin-4-YL)ethoxy)-1H-indazol-3-YL)vinyl)-1H-pyrazol-1-YL)ethanol
CID 66646528
2-[4-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol
CID 66646767
US20230391786, Example 152
CID 170795239
US20230391786, Example 341
CID 170795271
US20230391786, Example 342
CID 170795272
US12404261, Example 63
CID 164549121
US12404261, Example 75
CID 164549136
US12404261, Example 81
CID 164549147
US12404261, Example 70
CID 164549188
US12404261, Example 64
CID 164549259
US12404261, Example 20
CID 164549263

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol?
The IUPAC name of 2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol (CID 170610162) is 2-[amino-[(E)-2-amino-2-[6-chloro-5-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-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol?
The canonical SMILES for 2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol is COc1cc2c(-c3cn[nH]c3)cn(/C(N)=C/N(N)CCO)c2cc1Cl.
What is the InChIKey of 2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol?
The InChIKey is DOFMWYNVCYAGIV-CXUHLZMHSA-N. The full InChI is InChI=1S/C16H19ClN6O2/c1-25-15-4-11-12(10-6-20-21-7-10)8-23(14(11)5-13(15)17)16(18)9-22(19)2-3-24/h4-9,24H,2-3,18-19H2,1H3,(H,20,21)/b16-9+.
What are the key properties of 2-[amino-[(E)-2-amino-2-[6-chloro-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol?
2-[amino-[(E)-2-amino-2-[6-chloro-5-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-5-methoxy-3-(1H-pyrazol-4-yl)indol-1-yl]ethenyl]amino]ethanol is sourced from PubChem (CID 170610162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).