N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide

C22H22N4O2 — CID 57390719

IUPACN-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2C)c1
InChIInChI=1S/C22H22N4O2/c1-25(14-15-5-4-6-19(9-15)28-3)22(27)21-11-17-8-7-16(10-20(17)26(21)2)18-12-23-24-13-18/h4-13H,14H2,1-3H3,(H,23,24)
InChIKeyWHYNQEXITVKVEG-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.85
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide

N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide (PubChem CID 57390719) 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-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide
PubChem CID57390719
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2C)c1
InChIInChI=1S/C22H22N4O2/c1-25(14-15-5-4-6-19(9-15)28-3)22(27)21-11-17-8-7-16(10-20(17)26(21)2)18-12-23-24-13-18/h4-13H,14H2,1-3H3,(H,23,24)
InChIKeyWHYNQEXITVKVEG-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-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide (CID 57390719) is N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide is COc1cccc(CN(C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3n2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide?
The InChIKey is WHYNQEXITVKVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-25(14-15-5-4-6-19(9-15)28-3)22(27)21-11-17-8-7-16(10-20(17)26(21)2)18-12-23-24-13-18/h4-13H,14H2,1-3H3,(H,23,24).
What are the key properties of N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-2-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-2-carboxamide is sourced from PubChem (CID 57390719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).