2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C33H45N3O3 — CID 42796128

IUPAC2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESC#CCOCC(O)CN(CCCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H45N3O3/c1-6-8-18-35(23-29(37)25-39-20-7-2)24-32(38)36(22-26-13-15-28(16-14-26)33(3,4)5)19-17-27-21-34-31-12-10-9-11-30(27)31/h2,9-16,21,29,34,37H,6,8,17-20,22-25H2,1,3-5H3
InChIKeyIUBUEVMULCMGSP-UHFFFAOYSA-N
MW531.74 g/mol
LogP5.15
Rot. Bonds15

About 2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 42796128) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is 2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID42796128
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC Name2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESC#CCOCC(O)CN(CCCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H45N3O3/c1-6-8-18-35(23-29(37)25-39-20-7-2)24-32(38)36(22-26-13-15-28(16-14-26)33(3,4)5)19-17-27-21-34-31-12-10-9-11-30(27)31/h2,9-16,21,29,34,37H,6,8,17-20,22-25H2,1,3-5H3
InChIKeyIUBUEVMULCMGSP-UHFFFAOYSA-N
XLogP5.15
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2-[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42796126
2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 93116372
2-[butyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 98407171
N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 98281434
N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 98623125
N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 4066825
N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 93116381
N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 24717568
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4142729
N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 3505727
N-butyl-2-(4-fluorophenyl)-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]acetamide
CID 5062934
N-benzyl-N-[2-(1H-indol-3-yl)ethyl]pentanamide
CID 42695889

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 42796128) is 2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is C#CCOCC(O)CN(CCCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is IUBUEVMULCMGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-6-8-18-35(23-29(37)25-39-20-7-2)24-32(38)36(22-26-13-15-28(16-14-26)33(3,4)5)19-17-27-21-34-31-12-10-9-11-30(27)31/h2,9-16,21,29,34,37H,6,8,17-20,22-25H2,1,3-5H3.
What are the key properties of 2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 531.74 g/mol, XLogP of 5.15, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 42796128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).