2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide

C27H27N3O3 — CID 6243634

IUPAC2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
SMILESCOc1ccc(CC(=O)N/N=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C27H27N3O3/c1-19-8-10-20(11-9-19)17-30-18-22(23-6-4-5-7-24(23)30)16-28-29-27(31)15-21-12-13-25(32-2)26(14-21)33-3/h4-14,16,18H,15,17H2,1-3H3,(H,29,31)/b28-16-
InChIKeyPVGWONXFIXQHOV-NTFVMDSBSA-N
MW441.53 g/mol
LogP4.71
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide

2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide (PubChem CID 6243634) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
PubChem CID6243634
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
SMILESCOc1ccc(CC(=O)N/N=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C27H27N3O3/c1-19-8-10-20(11-9-19)17-30-18-22(23-6-4-5-7-24(23)30)16-28-29-27(31)15-21-12-13-25(32-2)26(14-21)33-3/h4-14,16,18H,15,17H2,1-3H3,(H,29,31)/b28-16-
InChIKeyPVGWONXFIXQHOV-NTFVMDSBSA-N
XLogP4.71
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3,4-dimethoxyphenyl)-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]acetamide
CID 6107555
2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 5033180
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143816
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126365049
2-(2,4-dimethylphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 92657719
2-(4-bromophenyl)-N-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 98050723
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
3-methyl-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 126274795
2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126369473
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126373063

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide (CID 6243634) is 2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide is COc1ccc(CC(=O)N/N=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide?
The InChIKey is PVGWONXFIXQHOV-NTFVMDSBSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-19-8-10-20(11-9-19)17-30-18-22(23-6-4-5-7-24(23)30)16-28-29-27(31)15-21-12-13-25(32-2)26(14-21)33-3/h4-14,16,18H,15,17H2,1-3H3,(H,29,31)/b28-16-.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide?
2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide has a molecular weight of 441.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 6243634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).