(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole

C20H27F2NO2 — CID 119066647

IUPAC(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C20H27F2NO2/c1-24-20-7-6-17(25-13-14-2-3-14)11-19(20)23(9-8-20)12-15-4-5-16(21)10-18(15)22/h4-5,10,14,17,19H,2-3,6-9,11-13H2,1H3/t17-,19+,20-/m1/s1
InChIKeyADWPMMFWMCXQDI-YZGWKJHDSA-N
MW351.44 g/mol
LogP3.90
Rot. Bonds6

About (3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 119066647) has the molecular formula C20H27F2NO2 and a molecular weight of 351.44 g/mol. Its IUPAC name is (3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID119066647
Molecular FormulaC20H27F2NO2
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C20H27F2NO2/c1-24-20-7-6-17(25-13-14-2-3-14)11-19(20)23(9-8-20)12-15-4-5-16(21)10-18(15)22/h4-5,10,14,17,19H,2-3,6-9,11-13H2,1H3/t17-,19+,20-/m1/s1
InChIKeyADWPMMFWMCXQDI-YZGWKJHDSA-N
XLogP3.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole (CID 119066647) is (3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole is CO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(Cc1ccc(F)cc1F)CC2.
What is the InChIKey of (3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is ADWPMMFWMCXQDI-YZGWKJHDSA-N. The full InChI is InChI=1S/C20H27F2NO2/c1-24-20-7-6-17(25-13-14-2-3-14)11-19(20)23(9-8-20)12-15-4-5-16(21)10-18(15)22/h4-5,10,14,17,19H,2-3,6-9,11-13H2,1H3/t17-,19+,20-/m1/s1.
What are the key properties of (3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 351.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 119066647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).