1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H30F3N3O4 — CID 11478997

IUPAC1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(OC(F)(F)F)cc4)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C25H30F3N3O4/c1-31-13-12-24(16-4-9-20(33-2)21(14-16)34-3)11-10-18(15-22(24)31)30-23(32)29-17-5-7-19(8-6-17)35-25(26,27)28/h4-9,14,18,22H,10-13,15H2,1-3H3,(H2,29,30,32)/t18-,22+,24+/m1/s1
InChIKeyNQGLXXWMQXPIHF-OUOWLKGYSA-N
MW493.53 g/mol
LogP4.92
Rot. Bonds6

About 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11478997) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11478997
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(OC(F)(F)F)cc4)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C25H30F3N3O4/c1-31-13-12-24(16-4-9-20(33-2)21(14-16)34-3)11-10-18(15-22(24)31)30-23(32)29-17-5-7-19(8-6-17)35-25(26,27)28/h4-9,14,18,22H,10-13,15H2,1-3H3,(H2,29,30,32)/t18-,22+,24+/m1/s1
InChIKeyNQGLXXWMQXPIHF-OUOWLKGYSA-N
XLogP4.92
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11478997) is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(OC(F)(F)F)cc4)C[C@@H]2N(C)CC3)cc1OC.
What is the InChIKey of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is NQGLXXWMQXPIHF-OUOWLKGYSA-N. The full InChI is InChI=1S/C25H30F3N3O4/c1-31-13-12-24(16-4-9-20(33-2)21(14-16)34-3)11-10-18(15-22(24)31)30-23(32)29-17-5-7-19(8-6-17)35-25(26,27)28/h4-9,14,18,22H,10-13,15H2,1-3H3,(H2,29,30,32)/t18-,22+,24+/m1/s1.
What are the key properties of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 493.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11478997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).