N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide

C24H22ClN3O2 — CID 22319550

IUPACN-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide
SMILESCCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(OCc4ccccc4)cc3)cc12
InChIInChI=1S/C24H22ClN3O2/c1-2-6-23(29)26-24-20-13-19(21(25)14-22(20)27-28-24)17-9-11-18(12-10-17)30-15-16-7-4-3-5-8-16/h3-5,7-14H,2,6,15H2,1H3,(H2,26,27,28,29)
InChIKeyYXJSPUMBLAYELT-UHFFFAOYSA-N
MW419.91 g/mol
LogP6.20
Rot. Bonds7

About N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide

N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide (PubChem CID 22319550) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide.

Molecular Properties

Compound NameN-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide
PubChem CID22319550
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC NameN-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide
SMILESCCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(OCc4ccccc4)cc3)cc12
InChIInChI=1S/C24H22ClN3O2/c1-2-6-23(29)26-24-20-13-19(21(25)14-22(20)27-28-24)17-9-11-18(12-10-17)30-15-16-7-4-3-5-8-16/h3-5,7-14H,2,6,15H2,1H3,(H2,26,27,28,29)
InChIKeyYXJSPUMBLAYELT-UHFFFAOYSA-N
XLogP6.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide?
The IUPAC name of N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide (CID 22319550) is N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide.
What is the SMILES notation for N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide?
The canonical SMILES for N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide is CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(OCc4ccccc4)cc3)cc12.
What is the InChIKey of N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide?
The InChIKey is YXJSPUMBLAYELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-2-6-23(29)26-24-20-13-19(21(25)14-22(20)27-28-24)17-9-11-18(12-10-17)30-15-16-7-4-3-5-8-16/h3-5,7-14H,2,6,15H2,1H3,(H2,26,27,28,29).
What are the key properties of N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide?
N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide has a molecular weight of 419.91 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-(4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide is sourced from PubChem (CID 22319550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).