N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide

C36H53N3O3 — CID 42664117

IUPACN-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1
InChIInChI=1S/C36H53N3O3/c1-4-6-8-9-10-11-12-13-14-19-35(40)38(25-7-5-2)29-36(41)39(28-30-20-22-32(42-3)23-21-30)26-24-31-27-37-34-18-16-15-17-33(31)34/h15-18,20-23,27,37H,4-14,19,24-26,28-29H2,1-3H3
InChIKeyXSVBDCOARITESG-UHFFFAOYSA-N
MW575.84 g/mol
LogP8.30
Rot. Bonds21

About N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide

N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide (PubChem CID 42664117) has the molecular formula C36H53N3O3 and a molecular weight of 575.84 g/mol. Its IUPAC name is N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide
PubChem CID42664117
Molecular FormulaC36H53N3O3
Molecular Weight575.84 g/mol
Exact Mass575.41
IUPAC NameN-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1
InChIInChI=1S/C36H53N3O3/c1-4-6-8-9-10-11-12-13-14-19-35(40)38(25-7-5-2)29-36(41)39(28-30-20-22-32(42-3)23-21-30)26-24-31-27-37-34-18-16-15-17-33(31)34/h15-18,20-23,27,37H,4-14,19,24-26,28-29H2,1-3H3
InChIKeyXSVBDCOARITESG-UHFFFAOYSA-N
XLogP8.30
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.84
LogP ≤ 58.30
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-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)decanamide
CID 24717882
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide
CID 24718600
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 3457566
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 42770529
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide
CID 4149156
N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide
CID 42772355
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylpropanamide
CID 4114319
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylpentanamide
CID 3293601
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylpropanamide
CID 5096553
N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 3505727
2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3681609
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-ylnonanamide
CID 42772477

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide?
The IUPAC name of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide (CID 42664117) is N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide.
What is the SMILES notation for N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide?
The canonical SMILES for N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide is CCCCCCCCCCCC(=O)N(CCCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)cc1.
What is the InChIKey of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide?
The InChIKey is XSVBDCOARITESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O3/c1-4-6-8-9-10-11-12-13-14-19-35(40)38(25-7-5-2)29-36(41)39(28-30-20-22-32(42-3)23-21-30)26-24-31-27-37-34-18-16-15-17-33(31)34/h15-18,20-23,27,37H,4-14,19,24-26,28-29H2,1-3H3.
What are the key properties of N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide?
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide has a molecular weight of 575.84 g/mol, XLogP of 8.30, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]dodecanamide is sourced from PubChem (CID 42664117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).