(3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole

C23H27NO — CID 11984477

IUPAC(3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole
SMILESCOC[C@@H](c1ccccc1)N1CC[C@@]2(c3ccccc3)CCC=C[C@@H]12
InChIInChI=1S/C23H27NO/c1-25-18-21(19-10-4-2-5-11-19)24-17-16-23(15-9-8-14-22(23)24)20-12-6-3-7-13-20/h2-8,10-14,21-22H,9,15-18H2,1H3/t21-,22+,23+/m0/s1
InChIKeyQFECKWVCRVUZHI-YTFSRNRJSA-N
MW333.48 g/mol
LogP4.74
Rot. Bonds5

About (3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole

(3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole (PubChem CID 11984477) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole.

Molecular Properties

Compound Name(3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole
PubChem CID11984477
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole
SMILESCOC[C@@H](c1ccccc1)N1CC[C@@]2(c3ccccc3)CCC=C[C@@H]12
InChIInChI=1S/C23H27NO/c1-25-18-21(19-10-4-2-5-11-19)24-17-16-23(15-9-8-14-22(23)24)20-12-6-3-7-13-20/h2-8,10-14,21-22H,9,15-18H2,1H3/t21-,22+,23+/m0/s1
InChIKeyQFECKWVCRVUZHI-YTFSRNRJSA-N
XLogP4.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole with MolForge

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Related Compounds

1-[[4-[4-[(1S)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine
CID 57328209
(R)-1-benzyl-2-((R)-2-methoxy-1-phenylethyl)piperidine
CID 16719672
(2R)-2-[(2S,5R)-2,5-bis(2-phenylethyl)pyrrolidin-1-yl]-2-phenylethanol
CID 44598248
(2R)-2-[(2S,5S)-2,5-bis(2-phenylethyl)pyrrolidin-1-yl]-2-phenylethanol
CID 44598250
1-[[4-[4-[(1R)-4-methoxy-1-[(2S)-2-methylpyrrolidin-1-yl]butyl]phenyl]phenyl]methyl]piperidine
CID 57328146
(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
(2S)-2-[(2S,5R)-2,5-bis(2-phenylethyl)pyrrolidin-1-yl]-2-phenylethanol
CID 11014851
(2S)-2-[(2R,5R)-2,5-bis(2-phenylethyl)pyrrolidin-1-yl]-2-phenylethanol
CID 11112133
(4R)-3-benzyl-4-phenyl-1,3-oxazolidin-2-one
CID 11357228
[(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol
CID 166450923

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole?
The IUPAC name of (3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole (CID 11984477) is (3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole.
What is the SMILES notation for (3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole?
The canonical SMILES for (3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole is COC[C@@H](c1ccccc1)N1CC[C@@]2(c3ccccc3)CCC=C[C@@H]12.
What is the InChIKey of (3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole?
The InChIKey is QFECKWVCRVUZHI-YTFSRNRJSA-N. The full InChI is InChI=1S/C23H27NO/c1-25-18-21(19-10-4-2-5-11-19)24-17-16-23(15-9-8-14-22(23)24)20-12-6-3-7-13-20/h2-8,10-14,21-22H,9,15-18H2,1H3/t21-,22+,23+/m0/s1.
What are the key properties of (3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole?
(3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole has a molecular weight of 333.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-[(1R)-2-methoxy-1-phenylethyl]-3a-phenyl-3,4,5,7a-tetrahydro-2H-indole is sourced from PubChem (CID 11984477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).