2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

About 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 42772617) has the molecular formula C31H30Cl2F3N3O3 and a molecular weight of 620.50 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name	2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
PubChem CID	42772617
Molecular Formula	C31H30Cl2F3N3O3
Molecular Weight	620.50 g/mol
Exact Mass	619.16
IUPAC Name	2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
SMILES	COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)cc1Cl
InChI	InChI=1S/C31H30Cl2F3N3O3/c1-42-16-4-14-39(30(41)26-12-11-24(32)17-27(26)33)20-29(40)38(19-21-7-9-23(10-8-21)31(34,35)36)15-13-22-18-37-28-6-3-2-5-25(22)28/h2-3,5-12,17-18,37H,4,13-16,19-20H2,1H3
InChIKey	ZQAPLGYADAAFDH-UHFFFAOYSA-N
XLogP	7.24
TPSA	65.64 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.50
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 42772617) is 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

The InChIKey is ZQAPLGYADAAFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2F3N3O3/c1-42-16-4-14-39(30(41)26-12-11-24(32)17-27(26)33)20-29(40)38(19-21-7-9-23(10-8-21)31(34,35)36)15-13-22-18-37-28-6-3-2-5-25(22)28/h2-3,5-12,17-18,37H,4,13-16,19-20H2,1H3.

What are the key properties of 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?

2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 620.50 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42772617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).