N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide

C31H33FN2O4 — CID 42804823

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c(OCc4ccccc4F)cccc3n2CC=C(C)C)cc1OC
InChIInChI=1S/C31H33FN2O4/c1-21(2)15-17-34-26-10-7-11-28(38-20-23-8-5-6-9-25(23)32)24(26)19-27(34)31(35)33-16-14-22-12-13-29(36-3)30(18-22)37-4/h5-13,15,18-19H,14,16-17,20H2,1-4H3,(H,33,35)
InChIKeyDJWBZEIRXDDZBY-UHFFFAOYSA-N
MW516.61 g/mol
LogP6.32
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide (PubChem CID 42804823) has the molecular formula C31H33FN2O4 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide
PubChem CID42804823
Molecular FormulaC31H33FN2O4
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c(OCc4ccccc4F)cccc3n2CC=C(C)C)cc1OC
InChIInChI=1S/C31H33FN2O4/c1-21(2)15-17-34-26-10-7-11-28(38-20-23-8-5-6-9-25(23)32)24(26)19-27(34)31(35)33-16-14-22-12-13-29(36-3)30(18-22)37-4/h5-13,15,18-19H,14,16-17,20H2,1-4H3,(H,33,35)
InChIKeyDJWBZEIRXDDZBY-UHFFFAOYSA-N
XLogP6.32
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxylic acid
CID 42666942
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 22429620
4-[(2-fluorophenyl)methoxy]-N-(furan-2-ylmethyl)-1-prop-2-enylindole-2-carboxamide
CID 42804635
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298791
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54683802
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 108997641
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide
CID 54706880
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]furo[3,2-b]pyrrole-5-carboxamide
CID 4651741
4-[(2-fluorophenyl)methoxy]-N-(4-methylphenyl)-1-propylindole-2-carboxamide
CID 42803999
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 109020704
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906
2-(3,4-dimethoxyphenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
CID 4715843

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide (CID 42804823) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide is COc1ccc(CCNC(=O)c2cc3c(OCc4ccccc4F)cccc3n2CC=C(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide?
The InChIKey is DJWBZEIRXDDZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O4/c1-21(2)15-17-34-26-10-7-11-28(38-20-23-8-5-6-9-25(23)32)24(26)19-27(34)31(35)33-16-14-22-12-13-29(36-3)30(18-22)37-4/h5-13,15,18-19H,14,16-17,20H2,1-4H3,(H,33,35).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide is sourced from PubChem (CID 42804823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).