N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide

C17H20ClN7O2 — CID 170609999

IUPACN-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide
SMILESCC(=O)Nc1cc(Cl)cc2c1c(-c1cn[nH]c1)cn2/C(N)=C/N(N)CCO
InChIInChI=1S/C17H20ClN7O2/c1-10(27)23-14-4-12(18)5-15-17(14)13(11-6-21-22-7-11)8-25(15)16(19)9-24(20)2-3-26/h4-9,26H,2-3,19-20H2,1H3,(H,21,22)(H,23,27)/b16-9+
InChIKeyZBVJUZKNWYNBGL-CXUHLZMHSA-N
MW389.85 g/mol
LogP1.53
Rot. Bonds6

About N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide

N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide (PubChem CID 170609999) has the molecular formula C17H20ClN7O2 and a molecular weight of 389.85 g/mol. Its IUPAC name is N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide
PubChem CID170609999
Molecular FormulaC17H20ClN7O2
Molecular Weight389.85 g/mol
Exact Mass389.14
IUPAC NameN-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide
SMILESCC(=O)Nc1cc(Cl)cc2c1c(-c1cn[nH]c1)cn2/C(N)=C/N(N)CCO
InChIInChI=1S/C17H20ClN7O2/c1-10(27)23-14-4-12(18)5-15-17(14)13(11-6-21-22-7-11)8-25(15)16(19)9-24(20)2-3-26/h4-9,26H,2-3,19-20H2,1H3,(H,21,22)(H,23,27)/b16-9+
InChIKeyZBVJUZKNWYNBGL-CXUHLZMHSA-N
XLogP1.53
TPSA138.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 51.53
H-Bond Donors ≤ 55
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 N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide?
The IUPAC name of N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide (CID 170609999) is N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide.
What is the SMILES notation for N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide?
The canonical SMILES for N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide is CC(=O)Nc1cc(Cl)cc2c1c(-c1cn[nH]c1)cn2/C(N)=C/N(N)CCO.
What is the InChIKey of N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide?
The InChIKey is ZBVJUZKNWYNBGL-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H20ClN7O2/c1-10(27)23-14-4-12(18)5-15-17(14)13(11-6-21-22-7-11)8-25(15)16(19)9-24(20)2-3-26/h4-9,26H,2-3,19-20H2,1H3,(H,21,22)(H,23,27)/b16-9+.
What are the key properties of N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide?
N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide has a molecular weight of 389.85 g/mol, XLogP of 1.53, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide is sourced from PubChem (CID 170609999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).