N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide

C34H40FN3O2 — CID 4066825

IUPACN-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H40FN3O2/c1-5-6-20-38(33(40)26-13-15-28(16-14-26)34(2,3)4)24-32(39)37(23-25-11-17-29(35)18-12-25)21-19-27-22-36-31-10-8-7-9-30(27)31/h7-18,22,36H,5-6,19-21,23-24H2,1-4H3
InChIKeyLFFVMSXDFHCSOR-UHFFFAOYSA-N
MW541.71 g/mol
LogP7.12
Rot. Bonds11

About N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide

N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide (PubChem CID 4066825) has the molecular formula C34H40FN3O2 and a molecular weight of 541.71 g/mol. Its IUPAC name is N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
PubChem CID4066825
Molecular FormulaC34H40FN3O2
Molecular Weight541.71 g/mol
Exact Mass541.31
IUPAC NameN-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H40FN3O2/c1-5-6-20-38(33(40)26-13-15-28(16-14-26)34(2,3)4)24-32(39)37(23-25-11-17-29(35)18-12-25)21-19-27-22-36-31-10-8-7-9-30(27)31/h7-18,22,36H,5-6,19-21,23-24H2,1-4H3
InChIKeyLFFVMSXDFHCSOR-UHFFFAOYSA-N
XLogP7.12
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 5077282
N-butyl-2-(4-fluorophenyl)-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]acetamide
CID 5062934
N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 4534995
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 3650559
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide
CID 4089723
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
CID 3396512
4-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 42777113
3-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 5046594
N-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 4250882
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 3457566
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylpentanamide
CID 3293601
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4142729

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide (CID 4066825) is N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?
The InChIKey is LFFVMSXDFHCSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN3O2/c1-5-6-20-38(33(40)26-13-15-28(16-14-26)34(2,3)4)24-32(39)37(23-25-11-17-29(35)18-12-25)21-19-27-22-36-31-10-8-7-9-30(27)31/h7-18,22,36H,5-6,19-21,23-24H2,1-4H3.
What are the key properties of N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?
N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 541.71 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4066825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).