N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine

C22H23ClN4O2 — CID 155370365

IUPACN-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine
SMILESCOc1ccc(-n2cc(C(C)NCOCc3cc4cc(Cl)ccc4[nH]3)cn2)cc1
InChIInChI=1S/C22H23ClN4O2/c1-15(17-11-25-27(12-17)20-4-6-21(28-2)7-5-20)24-14-29-13-19-10-16-9-18(23)3-8-22(16)26-19/h3-12,15,24,26H,13-14H2,1-2H3
InChIKeyVSCBPEATMFHUMU-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.84
Rot. Bonds8

About N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine

N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine (PubChem CID 155370365) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine
PubChem CID155370365
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC NameN-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine
SMILESCOc1ccc(-n2cc(C(C)NCOCc3cc4cc(Cl)ccc4[nH]3)cn2)cc1
InChIInChI=1S/C22H23ClN4O2/c1-15(17-11-25-27(12-17)20-4-6-21(28-2)7-5-20)24-14-29-13-19-10-16-9-18(23)3-8-22(16)26-19/h3-12,15,24,26H,13-14H2,1-2H3
InChIKeyVSCBPEATMFHUMU-UHFFFAOYSA-N
XLogP4.84
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(ethoxymethyl)-1H-indole
CID 117176866
5-chloro-2-(propan-2-yloxymethyl)-1H-indole
CID 117176868
2-ethylsulfanyl-N-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]acetamide
CID 125159919
2-ethylsulfanyl-N-[1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]acetamide
CID 118760994
4,4,4-trifluoro-N-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]butanamide
CID 125164865
2-(2,5-dioxoimidazolidin-1-yl)-N-[1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]acetamide
CID 90653845
(1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42525871
(1R)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42525869
3-acetamido-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide
CID 125159370
1-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-methylethanamine
CID 105489793
4-(3-chlorophenoxy)-1-(4-methoxyphenyl)pyrazole
CID 117229414
N-methoxy-1-(1-phenylpyrazol-4-yl)ethanamine
CID 82706482

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine?
The IUPAC name of N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine (CID 155370365) is N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine.
What is the SMILES notation for N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine?
The canonical SMILES for N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine is COc1ccc(-n2cc(C(C)NCOCc3cc4cc(Cl)ccc4[nH]3)cn2)cc1.
What is the InChIKey of N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine?
The InChIKey is VSCBPEATMFHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-15(17-11-25-27(12-17)20-4-6-21(28-2)7-5-20)24-14-29-13-19-10-16-9-18(23)3-8-22(16)26-19/h3-12,15,24,26H,13-14H2,1-2H3.
What are the key properties of N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine?
N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine has a molecular weight of 410.91 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1H-indol-2-yl)methoxymethyl]-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanamine is sourced from PubChem (CID 155370365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).