N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide

C21H20N4O2 — CID 57401230

IUPACN-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C21H20N4O2/c1-25-13-19(21(26)22-10-14-4-3-5-17(8-14)27-2)18-7-6-15(9-20(18)25)16-11-23-24-12-16/h3-9,11-13H,10H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyNXMVXFZSFNIWBX-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.51
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide

N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide (PubChem CID 57401230) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
PubChem CID57401230
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C21H20N4O2/c1-25-13-19(21(26)22-10-14-4-3-5-17(8-14)27-2)18-7-6-15(9-20(18)25)16-11-23-24-12-16/h3-9,11-13H,10H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyNXMVXFZSFNIWBX-UHFFFAOYSA-N
XLogP3.51
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide (CID 57401230) is N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide is COc1cccc(CNC(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The InChIKey is NXMVXFZSFNIWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-25-13-19(21(26)22-10-14-4-3-5-17(8-14)27-2)18-7-6-15(9-20(18)25)16-11-23-24-12-16/h3-9,11-13H,10H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide is sourced from PubChem (CID 57401230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).