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

C23H18Cl2N4O2 — CID 177371336

IUPACN-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)c1
InChIInChI=1S/C23H18Cl2N4O2/c1-3-21(30)27-15-6-4-5-14(9-15)23-17-10-16(7-8-20(17)28-29-23)31-13(2)22-18(24)11-26-12-19(22)25/h3-13H,1H2,2H3,(H,27,30)(H,28,29)/t13-/m1/s1
InChIKeySDAZGCIWAHIWDE-CYBMUJFWSA-N
MW453.33 g/mol
LogP6.20
Rot. Bonds6

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

N-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide (PubChem CID 177371336) has the molecular formula C23H18Cl2N4O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is N-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide
PubChem CID177371336
Molecular FormulaC23H18Cl2N4O2
Molecular Weight453.33 g/mol
Exact Mass452.08
IUPAC NameN-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)c1
InChIInChI=1S/C23H18Cl2N4O2/c1-3-21(30)27-15-6-4-5-14(9-15)23-17-10-16(7-8-20(17)28-29-23)31-13(2)22-18(24)11-26-12-19(22)25/h3-13H,1H2,2H3,(H,27,30)(H,28,29)/t13-/m1/s1
InChIKeySDAZGCIWAHIWDE-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-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide (CID 177371336) is N-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)c1.
What is the InChIKey of N-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide?
The InChIKey is SDAZGCIWAHIWDE-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2/c1-3-21(30)27-15-6-4-5-14(9-15)23-17-10-16(7-8-20(17)28-29-23)31-13(2)22-18(24)11-26-12-19(22)25/h3-13H,1H2,2H3,(H,27,30)(H,28,29)/t13-/m1/s1.
What are the key properties of N-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide?
N-[3-[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-[3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 177371336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).