N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide

C36H46N4O2 — CID 42777836

IUPACN-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
SMILESCCCCc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(N(C)C)cc2)C(C)CC)cc1
InChIInChI=1S/C36H46N4O2/c1-6-8-11-28-14-18-30(19-15-28)36(42)40(27(3)7-2)26-35(41)39(25-29-16-20-32(21-17-29)38(4)5)23-22-31-24-37-34-13-10-9-12-33(31)34/h9-10,12-21,24,27,37H,6-8,11,22-23,25-26H2,1-5H3
InChIKeyIMZNGLBVICOIPU-UHFFFAOYSA-N
MW566.79 g/mol
LogP7.09
Rot. Bonds14

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

N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide (PubChem CID 42777836) has the molecular formula C36H46N4O2 and a molecular weight of 566.79 g/mol. Its IUPAC name is N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
PubChem CID42777836
Molecular FormulaC36H46N4O2
Molecular Weight566.79 g/mol
Exact Mass566.36
IUPAC NameN-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
SMILESCCCCc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(N(C)C)cc2)C(C)CC)cc1
InChIInChI=1S/C36H46N4O2/c1-6-8-11-28-14-18-30(19-15-28)36(42)40(27(3)7-2)26-35(41)39(25-29-16-20-32(21-17-29)38(4)5)23-22-31-24-37-34-13-10-9-12-33(31)34/h9-10,12-21,24,27,37H,6-8,11,22-23,25-26H2,1-5H3
InChIKeyIMZNGLBVICOIPU-UHFFFAOYSA-N
XLogP7.09
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 5041200
N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]pentanamide
CID 42777797
N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 42777837
N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide
CID 42772355
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylacetamide
CID 4620268
N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide
CID 42777830
N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 5077282
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide
CID 42772340
3-bromo-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3424112
2-[benzyl(dimethylcarbamoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5038394
4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 4075256
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylbutanamide
CID 42777887

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide (CID 42777836) is N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide is CCCCc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(N(C)C)cc2)C(C)CC)cc1.
What is the InChIKey of N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?
The InChIKey is IMZNGLBVICOIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O2/c1-6-8-11-28-14-18-30(19-15-28)36(42)40(27(3)7-2)26-35(41)39(25-29-16-20-32(21-17-29)38(4)5)23-22-31-24-37-34-13-10-9-12-33(31)34/h9-10,12-21,24,27,37H,6-8,11,22-23,25-26H2,1-5H3.
What are the key properties of N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide?
N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 566.79 g/mol, XLogP of 7.09, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 42777836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).