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

C22H22N4O2 — CID 57402100

IUPACN-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C22H22N4O2/c1-25-14-20(19-8-7-16(10-21(19)25)17-11-23-24-12-17)22(27)26(2)13-15-5-4-6-18(9-15)28-3/h4-12,14H,13H2,1-3H3,(H,23,24)
InChIKeyIVRSXEYZAYEBMP-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.85
Rot. Bonds5

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

N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide (PubChem CID 57402100) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
PubChem CID57402100
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C22H22N4O2/c1-25-14-20(19-8-7-16(10-21(19)25)17-11-23-24-12-17)22(27)26(2)13-15-5-4-6-18(9-15)28-3/h4-12,14H,13H2,1-3H3,(H,23,24)
InChIKeyIVRSXEYZAYEBMP-UHFFFAOYSA-N
XLogP3.85
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
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]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide (CID 57402100) is N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide is COc1cccc(CN(C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
The InChIKey is IVRSXEYZAYEBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-25-14-20(19-8-7-16(10-21(19)25)17-11-23-24-12-17)22(27)26(2)13-15-5-4-6-18(9-15)28-3/h4-12,14H,13H2,1-3H3,(H,23,24).
What are the key properties of N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide?
N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide is sourced from PubChem (CID 57402100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).