N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide

C28H29F2N3O2 — CID 57451449

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc3cc[nH]c23)c1
InChIInChI=1S/C28H29F2N3O2/c1-2-18-5-3-6-19(11-18)16-31-17-26(34)25(14-20-12-22(29)15-23(30)13-20)33-28(35)24-8-4-7-21-9-10-32-27(21)24/h3-13,15,25-26,31-32,34H,2,14,16-17H2,1H3,(H,33,35)/t25-,26-/m0/s1
InChIKeyASMCUUABYXXIHK-UIOOFZCWSA-N
MW477.56 g/mol
LogP4.50
Rot. Bonds10

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide (PubChem CID 57451449) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
PubChem CID57451449
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc3cc[nH]c23)c1
InChIInChI=1S/C28H29F2N3O2/c1-2-18-5-3-6-19(11-18)16-31-17-26(34)25(14-20-12-22(29)15-23(30)13-20)33-28(35)24-8-4-7-21-9-10-32-27(21)24/h3-13,15,25-26,31-32,34H,2,14,16-17H2,1H3,(H,33,35)/t25-,26-/m0/s1
InChIKeyASMCUUABYXXIHK-UIOOFZCWSA-N
XLogP4.50
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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]-1-benzofuran-2-carboxamide
CID 57451498
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate
CID 69323634
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide
CID 10228452
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methoxythiophene-3-carboxamide
CID 57451631
5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide
CID 58802380
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]naphthalene-1-carboxamide
CID 69413922
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-4-carboxamide
CID 58802824
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxy-4-(propanoylamino)benzamide
CID 57487711

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide (CID 57451449) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc3cc[nH]c23)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide?
The InChIKey is ASMCUUABYXXIHK-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-2-18-5-3-6-19(11-18)16-31-17-26(34)25(14-20-12-22(29)15-23(30)13-20)33-28(35)24-8-4-7-21-9-10-32-27(21)24/h3-13,15,25-26,31-32,34H,2,14,16-17H2,1H3,(H,33,35)/t25-,26-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 4.50, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 57451449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).