N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide

C22H21N5O3 — CID 135621576

IUPACN-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C22H21N5O3/c1-27-13-17(16-6-4-5-7-18(16)27)22(28)26-24-12-15-11-23-25-21(15)14-8-9-19(29-2)20(10-14)30-3/h4-13H,1-3H3,(H,23,25)(H,26,28)/b24-12+
InChIKeyYVCBNKRTCQLPPR-WYMPLXKRSA-N
MW403.44 g/mol
LogP3.35
Rot. Bonds6

About N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide

N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide (PubChem CID 135621576) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide
PubChem CID135621576
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C22H21N5O3/c1-27-13-17(16-6-4-5-7-18(16)27)22(28)26-24-12-15-11-23-25-21(15)14-8-9-19(29-2)20(10-14)30-3/h4-13H,1-3H3,(H,23,25)(H,26,28)/b24-12+
InChIKeyYVCBNKRTCQLPPR-WYMPLXKRSA-N
XLogP3.35
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135735432
N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135533806
5-chloro-2-methoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135683238
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 135533808
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-(2-methylpropoxy)benzamide
CID 135647380
N-[(E)-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-1-carboxamide
CID 135621574
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 135647632
4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 171128217
4-hydroxy-3-methoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135647372
N-[(3,4-dihydroxyphenyl)methylideneamino]-1-methylindole-3-carboxamide
CID 910419
N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 136728460

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide?
The IUPAC name of N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide (CID 135621576) is N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide?
The canonical SMILES for N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide is COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cn(C)c3ccccc23)cc1OC.
What is the InChIKey of N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide?
The InChIKey is YVCBNKRTCQLPPR-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-27-13-17(16-6-4-5-7-18(16)27)22(28)26-24-12-15-11-23-25-21(15)14-8-9-19(29-2)20(10-14)30-3/h4-13H,1-3H3,(H,23,25)(H,26,28)/b24-12+.
What are the key properties of N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide?
N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1-methylindole-3-carboxamide is sourced from PubChem (CID 135621576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).