N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide

C17H19Cl2N7O2 — CID 170609778

IUPACN-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)cn2/C(N)=C/N(N)CCO
InChIInChI=1S/C17H19Cl2N7O2/c1-9(28)24-13-4-12(18)16(19)17-15(13)11(10-5-22-23-6-10)7-26(17)14(20)8-25(21)2-3-27/h4-8,27H,2-3,20-21H2,1H3,(H,22,23)(H,24,28)/b14-8+
InChIKeyJOCMPRCQDIGTQY-RIYZIHGNSA-N
MW424.29 g/mol
LogP2.18
Rot. Bonds6

About N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide

N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide (PubChem CID 170609778) has the molecular formula C17H19Cl2N7O2 and a molecular weight of 424.29 g/mol. Its IUPAC name is N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide
PubChem CID170609778
Molecular FormulaC17H19Cl2N7O2
Molecular Weight424.29 g/mol
Exact Mass423.10
IUPAC NameN-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)cn2/C(N)=C/N(N)CCO
InChIInChI=1S/C17H19Cl2N7O2/c1-9(28)24-13-4-12(18)16(19)17-15(13)11(10-5-22-23-6-10)7-26(17)14(20)8-25(21)2-3-27/h4-8,27H,2-3,20-21H2,1H3,(H,22,23)(H,24,28)/b14-8+
InChIKeyJOCMPRCQDIGTQY-RIYZIHGNSA-N
XLogP2.18
TPSA138.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 52.18
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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Related Compounds

3-[[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]amino]propan-1-ol
CID 170609962
N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6-chloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide
CID 170609999
N-[2-acetyl-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]-2-hydroxyacetamide
CID 170427378
2-[5-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]-1,2-dihydrotriazol-3-yl]ethanol
CID 170610171
4-[6,7-dichloro-9-[(2,2-difluoroacetyl)amino]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-N,N-dimethyl-4-oxobutanamide
CID 170427041
N-[4-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-oxobutyl]-N-(2-hydroxyethyl)acetamide
CID 170609884
7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone
CID 162750984
4-chloro-3-(1H-pyrazol-4-yl)benzoic acid
CID 177367869
1-(2-hydroxyethyl)-3-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 118729135
1-[9-amino-6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]ethanone;ethane;methanol
CID 170610084
3-[[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-4-yl]oxy]-2-methylpropan-1-ol
CID 170427341
7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid
CID 162751331

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide?
The IUPAC name of N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide (CID 170609778) is N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-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]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide?
The canonical SMILES for N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide is CC(=O)Nc1cc(Cl)c(Cl)c2c1c(-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]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide?
The InChIKey is JOCMPRCQDIGTQY-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H19Cl2N7O2/c1-9(28)24-13-4-12(18)16(19)17-15(13)11(10-5-22-23-6-10)7-26(17)14(20)8-25(21)2-3-27/h4-8,27H,2-3,20-21H2,1H3,(H,22,23)(H,24,28)/b14-8+.
What are the key properties of N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide?
N-[1-[(E)-1-amino-2-[amino(2-hydroxyethyl)amino]ethenyl]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide has a molecular weight of 424.29 g/mol, XLogP of 2.18, 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]-6,7-dichloro-3-(1H-pyrazol-4-yl)indol-4-yl]acetamide is sourced from PubChem (CID 170609778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).