3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide

C33H39F2N3O2 — CID 57451584

IUPAC3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide
SMILESCCCCc1cn(C)c2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc12
InChIInChI=1S/C33H39F2N3O2/c1-4-6-10-26-21-38(3)31-12-11-25(17-29(26)31)33(40)37-30(16-24-14-27(34)18-28(35)15-24)32(39)20-36-19-23-9-7-8-22(5-2)13-23/h7-9,11-15,17-18,21,30,32,36,39H,4-6,10,16,19-20H2,1-3H3,(H,37,40)/t30-,32-/m0/s1
InChIKeyFCGDDGXEEAYISW-CDZUIXILSA-N
MW547.69 g/mol
LogP5.85
Rot. Bonds13

About 3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide

3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide (PubChem CID 57451584) has the molecular formula C33H39F2N3O2 and a molecular weight of 547.69 g/mol. Its IUPAC name is 3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide.

Molecular Properties

Compound Name3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide
PubChem CID57451584
Molecular FormulaC33H39F2N3O2
Molecular Weight547.69 g/mol
Exact Mass547.30
IUPAC Name3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide
SMILESCCCCc1cn(C)c2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc12
InChIInChI=1S/C33H39F2N3O2/c1-4-6-10-26-21-38(3)31-12-11-25(17-29(26)31)33(40)37-30(16-24-14-27(34)18-28(35)15-24)32(39)20-36-19-23-9-7-8-22(5-2)13-23/h7-9,11-15,17-18,21,30,32,36,39H,4-6,10,16,19-20H2,1-3H3,(H,37,40)/t30-,32-/m0/s1
InChIKeyFCGDDGXEEAYISW-CDZUIXILSA-N
XLogP5.85
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide
CID 57451599
1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide
CID 21085187
3-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 142673121
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide
CID 68608231
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide?
The IUPAC name of 3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide (CID 57451584) is 3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide.
What is the SMILES notation for 3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide?
The canonical SMILES for 3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide is CCCCc1cn(C)c2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc12.
What is the InChIKey of 3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide?
The InChIKey is FCGDDGXEEAYISW-CDZUIXILSA-N. The full InChI is InChI=1S/C33H39F2N3O2/c1-4-6-10-26-21-38(3)31-12-11-25(17-29(26)31)33(40)37-30(16-24-14-27(34)18-28(35)15-24)32(39)20-36-19-23-9-7-8-22(5-2)13-23/h7-9,11-15,17-18,21,30,32,36,39H,4-6,10,16,19-20H2,1-3H3,(H,37,40)/t30-,32-/m0/s1.
What are the key properties of 3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide?
3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide has a molecular weight of 547.69 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide is sourced from PubChem (CID 57451584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).