N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide

C28H31F2N3O3 — CID 10300335

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3c([nH]2)CCCC3=O)c1
InChIInChI=1S/C28H31F2N3O3/c1-2-17-5-3-6-18(9-17)15-31-16-27(35)24(12-19-10-20(29)13-21(30)11-19)33-28(36)25-14-22-23(32-25)7-4-8-26(22)34/h3,5-6,9-11,13-14,24,27,31-32,35H,2,4,7-8,12,15-16H2,1H3,(H,33,36)/t24-,27+/m0/s1
InChIKeyAGWJJIKXYMHNMW-RPLLCQBOSA-N
MW495.57 g/mol
LogP3.87
Rot. Bonds10

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide (PubChem CID 10300335) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
PubChem CID10300335
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3c([nH]2)CCCC3=O)c1
InChIInChI=1S/C28H31F2N3O3/c1-2-17-5-3-6-18(9-17)15-31-16-27(35)24(12-19-10-20(29)13-21(30)11-19)33-28(36)25-14-22-23(32-25)7-4-8-26(22)34/h3,5-6,9-11,13-14,24,27,31-32,35H,2,4,7-8,12,15-16H2,1H3,(H,33,36)/t24-,27+/m0/s1
InChIKeyAGWJJIKXYMHNMW-RPLLCQBOSA-N
XLogP3.87
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide
CID 57487703
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]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 57462762
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]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
CID 58802710
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
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
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
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
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide (CID 10300335) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3c([nH]2)CCCC3=O)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The InChIKey is AGWJJIKXYMHNMW-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-2-17-5-3-6-18(9-17)15-31-16-27(35)24(12-19-10-20(29)13-21(30)11-19)33-28(36)25-14-22-23(32-25)7-4-8-26(22)34/h3,5-6,9-11,13-14,24,27,31-32,35H,2,4,7-8,12,15-16H2,1H3,(H,33,36)/t24-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide is sourced from PubChem (CID 10300335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).