1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide

C33H39F2N3O — CID 142242820

IUPAC1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide
SMILESCCCCn1ccc2c(C)cc(C(=O)N[C@H](CCNCc3cccc(CC)c3)Cc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C33H39F2N3O/c1-4-6-13-38-14-11-31-23(3)15-27(20-32(31)38)33(39)37-30(19-26-17-28(34)21-29(35)18-26)10-12-36-22-25-9-7-8-24(5-2)16-25/h7-9,11,14-18,20-21,30,36H,4-6,10,12-13,19,22H2,1-3H3,(H,37,39)/t30-/m1/s1
InChIKeyNXPUQEGTMULNTL-SSEXGKCCSA-N
MW531.69 g/mol
LogP7.11
Rot. Bonds13

About 1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide

1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide (PubChem CID 142242820) has the molecular formula C33H39F2N3O and a molecular weight of 531.69 g/mol. Its IUPAC name is 1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide
PubChem CID142242820
Molecular FormulaC33H39F2N3O
Molecular Weight531.69 g/mol
Exact Mass531.31
IUPAC Name1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide
SMILESCCCCn1ccc2c(C)cc(C(=O)N[C@H](CCNCc3cccc(CC)c3)Cc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C33H39F2N3O/c1-4-6-13-38-14-11-31-23(3)15-27(20-32(31)38)33(39)37-30(19-26-17-28(34)21-29(35)18-26)10-12-36-22-25-9-7-8-24(5-2)16-25/h7-9,11,14-18,20-21,30,36H,4-6,10,12-13,19,22H2,1-3H3,(H,37,39)/t30-/m1/s1
InChIKeyNXPUQEGTMULNTL-SSEXGKCCSA-N
XLogP7.11
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide
CID 142241804
1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide
CID 57451560
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 142242320
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide
CID 142242501
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide
CID 142241831
3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide
CID 57451599
N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide
CID 142242572
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
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
CID 142242789
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841
N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride
CID 142673323
2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 57487540

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide?
The IUPAC name of 1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide (CID 142242820) is 1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide.
What is the SMILES notation for 1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide?
The canonical SMILES for 1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide is CCCCn1ccc2c(C)cc(C(=O)N[C@H](CCNCc3cccc(CC)c3)Cc3cc(F)cc(F)c3)cc21.
What is the InChIKey of 1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide?
The InChIKey is NXPUQEGTMULNTL-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H39F2N3O/c1-4-6-13-38-14-11-31-23(3)15-27(20-32(31)38)33(39)37-30(19-26-17-28(34)21-29(35)18-26)10-12-36-22-25-9-7-8-24(5-2)16-25/h7-9,11,14-18,20-21,30,36H,4-6,10,12-13,19,22H2,1-3H3,(H,37,39)/t30-/m1/s1.
What are the key properties of 1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide?
1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide has a molecular weight of 531.69 g/mol, XLogP of 7.11, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide is sourced from PubChem (CID 142242820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).