N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide

About N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide (PubChem CID 4620400) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name	N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
PubChem CID	4620400
Molecular Formula	C31H32FN3O3
Molecular Weight	513.61 g/mol
Exact Mass	513.24
IUPAC Name	N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
SMILES	COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)C=Cc1ccccc1
InChI	InChI=1S/C31H32FN3O3/c1-38-20-19-35(30(36)16-13-24-7-3-2-4-8-24)23-31(37)34(22-25-11-14-27(32)15-12-25)18-17-26-21-33-29-10-6-5-9-28(26)29/h2-16,21,33H,17-20,22-23H2,1H3
InChIKey	RJMFHBPVBIUPEH-UHFFFAOYSA-N
XLogP	5.07
TPSA	65.64 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide (CID 4620400) is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)C=Cc1ccccc1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The InChIKey is RJMFHBPVBIUPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-38-20-19-35(30(36)16-13-24-7-3-2-4-8-24)23-31(37)34(22-25-11-14-27(32)15-12-25)18-17-26-21-33-29-10-6-5-9-28(26)29/h2-16,21,33H,17-20,22-23H2,1H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide has a molecular weight of 513.61 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 4620400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).