N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide

C20H21N3O2 — CID 6878230

IUPACN-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2[nH]c3ccc(C)cc3c2C)cc1
InChIInChI=1S/C20H21N3O2/c1-4-25-16-8-6-15(7-9-16)12-21-23-20(24)19-14(3)17-11-13(2)5-10-18(17)22-19/h5-12,22H,4H2,1-3H3,(H,23,24)/b21-12+
InChIKeyGGGHMCKWDHQZLC-CIAFOILYSA-N
MW335.41 g/mol
LogP3.95
Rot. Bonds5

About N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide

N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide (PubChem CID 6878230) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide
PubChem CID6878230
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2[nH]c3ccc(C)cc3c2C)cc1
InChIInChI=1S/C20H21N3O2/c1-4-25-16-8-6-15(7-9-16)12-21-23-20(24)19-14(3)17-11-13(2)5-10-18(17)22-19/h5-12,22H,4H2,1-3H3,(H,23,24)/b21-12+
InChIKeyGGGHMCKWDHQZLC-CIAFOILYSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide (CID 6878230) is N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide is CCOc1ccc(/C=N/NC(=O)c2[nH]c3ccc(C)cc3c2C)cc1.
What is the InChIKey of N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide?
The InChIKey is GGGHMCKWDHQZLC-CIAFOILYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-4-25-16-8-6-15(7-9-16)12-21-23-20(24)19-14(3)17-11-13(2)5-10-18(17)22-19/h5-12,22H,4H2,1-3H3,(H,23,24)/b21-12+.
What are the key properties of N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide?
N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,5-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 6878230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).