N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide

C28H34FN3O3 — CID 5054893

IUPACN-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)C1CCC1
InChIInChI=1S/C28H34FN3O3/c1-35-17-5-15-32(28(34)22-6-4-7-22)20-27(33)31(19-21-10-12-24(29)13-11-21)16-14-23-18-30-26-9-3-2-8-25(23)26/h2-3,8-13,18,22,30H,4-7,14-17,19-20H2,1H3
InChIKeyDXKYYGGOVAHZNH-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.54
Rot. Bonds12

About N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide (PubChem CID 5054893) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
PubChem CID5054893
Molecular FormulaC28H34FN3O3
Molecular Weight479.60 g/mol
Exact Mass479.26
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)C1CCC1
InChIInChI=1S/C28H34FN3O3/c1-35-17-5-15-32(28(34)22-6-4-7-22)20-27(33)31(19-21-10-12-24(29)13-11-21)16-14-23-18-30-26-9-3-2-8-25(23)26/h2-3,8-13,18,22,30H,4-7,14-17,19-20H2,1H3
InChIKeyDXKYYGGOVAHZNH-UHFFFAOYSA-N
XLogP4.54
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3593629
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 5000814
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylcyclohexanecarboxamide
CID 4095476
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4601556
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 24717172
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl(phenylcarbamoyl)amino]acetamide
CID 4122876
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide
CID 4089723
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 4184088
N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclobutanecarboxamide
CID 42777131
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetamide
CID 42772522
N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 5166385
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 3320951

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide (CID 5054893) is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)C1CCC1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide?
The InChIKey is DXKYYGGOVAHZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-35-17-5-15-32(28(34)22-6-4-7-22)20-27(33)31(19-21-10-12-24(29)13-11-21)16-14-23-18-30-26-9-3-2-8-25(23)26/h2-3,8-13,18,22,30H,4-7,14-17,19-20H2,1H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide?
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide has a molecular weight of 479.60 g/mol, XLogP of 4.54, 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-(3-methoxypropyl)cyclobutanecarboxamide is sourced from PubChem (CID 5054893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).