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

C28H28ClF2N3O2 — CID 57487703

IUPAC6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C28H28ClF2N3O2/c1-2-17-4-3-5-18(8-17)15-32-16-27(35)25(11-19-9-22(30)14-23(31)10-19)34-28(36)26-12-20-6-7-21(29)13-24(20)33-26/h3-10,12-14,25,27,32-33,35H,2,11,15-16H2,1H3,(H,34,36)/t25-,27-/m0/s1
InChIKeyOVRCJALQZPNCOF-BDYUSTAISA-N
MW512.00 g/mol
LogP5.15
Rot. Bonds10

About 6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide

6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 57487703) has the molecular formula C28H28ClF2N3O2 and a molecular weight of 512.00 g/mol. Its IUPAC name is 6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide
PubChem CID57487703
Molecular FormulaC28H28ClF2N3O2
Molecular Weight512.00 g/mol
Exact Mass511.18
IUPAC Name6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C28H28ClF2N3O2/c1-2-17-4-3-5-18(8-17)15-32-16-27(35)25(11-19-9-22(30)14-23(31)10-19)34-28(36)26-12-20-6-7-21(29)13-24(20)33-26/h3-10,12-14,25,27,32-33,35H,2,11,15-16H2,1H3,(H,34,36)/t25-,27-/m0/s1
InChIKeyOVRCJALQZPNCOF-BDYUSTAISA-N
XLogP5.15
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.00
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 21085962
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
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
6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 87514228
2-acetamido-5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thiophene-3-carboxamide
CID 21085417
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 68608969
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide (CID 57487703) is 6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc3ccc(Cl)cc3[nH]2)c1.
What is the InChIKey of 6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is OVRCJALQZPNCOF-BDYUSTAISA-N. The full InChI is InChI=1S/C28H28ClF2N3O2/c1-2-17-4-3-5-18(8-17)15-32-16-27(35)25(11-19-9-22(30)14-23(31)10-19)34-28(36)26-12-20-6-7-21(29)13-24(20)33-26/h3-10,12-14,25,27,32-33,35H,2,11,15-16H2,1H3,(H,34,36)/t25-,27-/m0/s1.
What are the key properties of 6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide?
6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 512.00 g/mol, XLogP of 5.15, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 57487703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).