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

C18H23Cl2N7O2 — CID 170609962

IUPAC3-[[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
SMILESN/C(=C\N(N)CCO)n1cc(-c2cn[nH]c2)c2c(NCCCO)cc(Cl)c(Cl)c21
InChIInChI=1S/C18H23Cl2N7O2/c19-13-6-14(23-2-1-4-28)16-12(11-7-24-25-8-11)9-27(18(16)17(13)20)15(21)10-26(22)3-5-29/h6-10,23,28-29H,1-5,21-22H2,(H,24,25)/b15-10+
InChIKeyPHXFIBTYZNHOIP-XNTDXEJSSA-N
MW440.34 g/mol
LogP2.02
Rot. Bonds9

About 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

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 (PubChem CID 170609962) has the molecular formula C18H23Cl2N7O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID170609962
Molecular FormulaC18H23Cl2N7O2
Molecular Weight440.34 g/mol
Exact Mass439.13
IUPAC Name3-[[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
SMILESN/C(=C\N(N)CCO)n1cc(-c2cn[nH]c2)c2c(NCCCO)cc(Cl)c(Cl)c21
InChIInChI=1S/C18H23Cl2N7O2/c19-13-6-14(23-2-1-4-28)16-12(11-7-24-25-8-11)9-27(18(16)17(13)20)15(21)10-26(22)3-5-29/h6-10,23,28-29H,1-5,21-22H2,(H,24,25)/b15-10+
InChIKeyPHXFIBTYZNHOIP-XNTDXEJSSA-N
XLogP2.02
TPSA141.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 52.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N/C(=C\N(N)CCO)n1cc(-c2cn[nH]c2)c2c(NCCCO)cc(Cl)c(Cl)c21.
What is the InChIKey of 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?
The InChIKey is PHXFIBTYZNHOIP-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H23Cl2N7O2/c19-13-6-14(23-2-1-4-28)16-12(11-7-24-25-8-11)9-27(18(16)17(13)20)15(21)10-26(22)3-5-29/h6-10,23,28-29H,1-5,21-22H2,(H,24,25)/b15-10+.
What are the key properties of 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?
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 has a molecular weight of 440.34 g/mol, XLogP of 2.02, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170609962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).