N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide

C28H31N3O2S — CID 4609928

IUPACN-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C28H31N3O2S/c1-2-3-16-31(28(33)26-14-9-18-34-26)21-27(32)30(20-22-10-5-4-6-11-22)17-15-23-19-29-25-13-8-7-12-24(23)25/h4-14,18-19,29H,2-3,15-17,20-21H2,1H3
InChIKeyFIJMNDLMITZLFG-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.74
Rot. Bonds11

About N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide (PubChem CID 4609928) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide
PubChem CID4609928
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC NameN-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C28H31N3O2S/c1-2-3-16-31(28(33)26-14-9-18-34-26)21-27(32)30(20-22-10-5-4-6-11-22)17-15-23-19-29-25-13-8-7-12-24(23)25/h4-14,18-19,29H,2-3,15-17,20-21H2,1H3
InChIKeyFIJMNDLMITZLFG-UHFFFAOYSA-N
XLogP5.74
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 4049523
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 42772142
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylpropanamide
CID 5096553
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylpropanamide
CID 4114319
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4998732
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 3457566
N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 5077282
N-benzyl-N-[2-(1H-indol-3-yl)ethyl]pentanamide
CID 42695889
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide
CID 3309491
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide
CID 3468318
2-[acetyl(propyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4245533
N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide
CID 42772355

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide?
The IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide (CID 4609928) is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1cccs1.
What is the InChIKey of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide?
The InChIKey is FIJMNDLMITZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-2-3-16-31(28(33)26-14-9-18-34-26)21-27(32)30(20-22-10-5-4-6-11-22)17-15-23-19-29-25-13-8-7-12-24(23)25/h4-14,18-19,29H,2-3,15-17,20-21H2,1H3.
What are the key properties of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide?
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide has a molecular weight of 473.64 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide is sourced from PubChem (CID 4609928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).