N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide

C23H18Cl2N4O2 — CID 177371335

IUPACN-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIInChI=1S/C23H18Cl2N4O2/c1-3-21(30)27-19-7-5-4-6-15(19)23-16-10-14(8-9-20(16)28-29-23)31-13(2)22-17(24)11-26-12-18(22)25/h3-13H,1H2,2H3,(H,27,30)(H,28,29)/t13-/m1/s1
InChIKeyLMXVXVRNOOYSEV-CYBMUJFWSA-N
MW453.33 g/mol
LogP6.20
Rot. Bonds6

About N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide

N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide (PubChem CID 177371335) has the molecular formula C23H18Cl2N4O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide
PubChem CID177371335
Molecular FormulaC23H18Cl2N4O2
Molecular Weight453.33 g/mol
Exact Mass452.08
IUPAC NameN-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIInChI=1S/C23H18Cl2N4O2/c1-3-21(30)27-19-7-5-4-6-15(19)23-16-10-14(8-9-20(16)28-29-23)31-13(2)22-17(24)11-26-12-18(22)25/h3-13H,1H2,2H3,(H,27,30)(H,28,29)/t13-/m1/s1
InChIKeyLMXVXVRNOOYSEV-CYBMUJFWSA-N
XLogP6.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide (CID 177371335) is N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12.
What is the InChIKey of N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide?
The InChIKey is LMXVXVRNOOYSEV-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2/c1-3-21(30)27-19-7-5-4-6-15(19)23-16-10-14(8-9-20(16)28-29-23)31-13(2)22-17(24)11-26-12-18(22)25/h3-13H,1H2,2H3,(H,27,30)(H,28,29)/t13-/m1/s1.
What are the key properties of N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide?
N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide has a molecular weight of 453.33 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 177371335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).