(2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole

C30H27N — CID 134958003

IUPAC(2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole
SMILESCN1c2ccccc2[C@H]([C@@H](/C=C/c2ccccc2)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H27N/c1-31-28-20-12-11-19-27(28)29(30(31)25-17-9-4-10-18-25)26(24-15-7-3-8-16-24)22-21-23-13-5-2-6-14-23/h2-22,26,29-30H,1H3/b22-21+/t26-,29-,30+/m0/s1
InChIKeyBNXDRRREZFNPSX-NNCHTGLDSA-N
MW401.55 g/mol
LogP7.46
Rot. Bonds5

About (2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole

(2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole (PubChem CID 134958003) has the molecular formula C30H27N and a molecular weight of 401.55 g/mol. Its IUPAC name is (2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole.

Molecular Properties

Compound Name(2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole
PubChem CID134958003
Molecular FormulaC30H27N
Molecular Weight401.55 g/mol
Exact Mass401.21
IUPAC Name(2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole
SMILESCN1c2ccccc2[C@H]([C@@H](/C=C/c2ccccc2)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H27N/c1-31-28-20-12-11-19-27(28)29(30(31)25-17-9-4-10-18-25)26(24-15-7-3-8-16-24)22-21-23-13-5-2-6-14-23/h2-22,26,29-30H,1H3/b22-21+/t26-,29-,30+/m0/s1
InChIKeyBNXDRRREZFNPSX-NNCHTGLDSA-N
XLogP7.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3,3-Trimethyl-2-methyleneindoline
CID 8351
1-Methyl-2,3-dihydro-1H-indole
CID 55830
2-(3,5-Dimethylphenyl)isoindoline
CID 613815
2-Phenylisoindoline
CID 226063
5,6-Dimethyl-2-phenylisoindoline
CID 2823735
(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 44305977
2-Methyl-5-((E)-styryl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 46224878
NOP agonist-1
CID 129188459
(3aS,9bS)-3,3a-dimethyl-5-phenyl-1,2,4,9b-tetrahydropyrrolo[2,3-c]quinoline
CID 153287566
2-Methyl-2-phenylisoindolinium iodide
CID 28105
1,2-Dimethylindoline
CID 583485
1H-Indole, 2,3-dihydro-3,3-dimethyl-2-methylene-1-phenyl-
CID 78895

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole?
The IUPAC name of (2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole (CID 134958003) is (2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole.
What is the SMILES notation for (2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole?
The canonical SMILES for (2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole is CN1c2ccccc2[C@H]([C@@H](/C=C/c2ccccc2)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole?
The InChIKey is BNXDRRREZFNPSX-NNCHTGLDSA-N. The full InChI is InChI=1S/C30H27N/c1-31-28-20-12-11-19-27(28)29(30(31)25-17-9-4-10-18-25)26(24-15-7-3-8-16-24)22-21-23-13-5-2-6-14-23/h2-22,26,29-30H,1H3/b22-21+/t26-,29-,30+/m0/s1.
What are the key properties of (2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole?
(2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole has a molecular weight of 401.55 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole is sourced from PubChem (CID 134958003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).