3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide

About 3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide

3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide (PubChem CID 42770581) has the molecular formula C27H33ClFN3O2 and a molecular weight of 486.03 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name	3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
PubChem CID	42770581
Molecular Formula	C27H33ClFN3O2
Molecular Weight	486.03 g/mol
Exact Mass	485.22
IUPAC Name	3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
SMILES	CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)C(C)(C)CCl
InChI	InChI=1S/C27H33ClFN3O2/c1-19(2)32(26(34)27(3,4)18-28)17-25(33)31(16-20-9-11-22(29)12-10-20)14-13-21-15-30-24-8-6-5-7-23(21)24/h5-12,15,19,30H,13-14,16-18H2,1-4H3
InChIKey	JKFQHNOQTJXJDE-UHFFFAOYSA-N
XLogP	5.38
TPSA	56.41 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.03
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide?

The IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide (CID 42770581) is 3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide?

The canonical SMILES for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide is CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)C(C)(C)CCl.

What is the InChIKey of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide?

The InChIKey is JKFQHNOQTJXJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O2/c1-19(2)32(26(34)27(3,4)18-28)17-25(33)31(16-20-9-11-22(29)12-10-20)14-13-21-15-30-24-8-6-5-7-23(21)24/h5-12,15,19,30H,13-14,16-18H2,1-4H3.

What are the key properties of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide?

3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide has a molecular weight of 486.03 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 42770581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).