1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea

C26H34FN3O3 — CID 91504440

IUPAC1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4cccc(F)c4)C[C@H]2N(C(C)C)CC3)cc1OC
InChIInChI=1S/C26H34FN3O3/c1-17(2)30-13-12-26(18-8-9-22(32-3)23(14-18)33-4)11-10-21(16-24(26)30)29-25(31)28-20-7-5-6-19(27)15-20/h5-9,14-15,17,21,24H,10-13,16H2,1-4H3,(H2,28,29,31)/t21-,24+,26-/m0/s1
InChIKeySXDGIHALRWJWTM-NZJKTDFXSA-N
MW455.57 g/mol
LogP4.94
Rot. Bonds6

About 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea (PubChem CID 91504440) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea
PubChem CID91504440
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4cccc(F)c4)C[C@H]2N(C(C)C)CC3)cc1OC
InChIInChI=1S/C26H34FN3O3/c1-17(2)30-13-12-26(18-8-9-22(32-3)23(14-18)33-4)11-10-21(16-24(26)30)29-25(31)28-20-7-5-6-19(27)15-20/h5-9,14-15,17,21,24H,10-13,16H2,1-4H3,(H2,28,29,31)/t21-,24+,26-/m0/s1
InChIKeySXDGIHALRWJWTM-NZJKTDFXSA-N
XLogP4.94
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea with MolForge

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Related Compounds

1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 87980824
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91167807
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea
CID 11455759
1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 87979240
1-[7a-(3,4-dimethoxyphenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
CID 69440689
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 90768332
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-bromophenyl)urea
CID 91348381
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 90955942
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11455758
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 87979237
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-cyanophenyl)urea;2,2,2-trifluoroacetic acid
CID 11455602

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea (CID 91504440) is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea is COc1ccc([C@@]23CC[C@H](NC(=O)Nc4cccc(F)c4)C[C@H]2N(C(C)C)CC3)cc1OC.
What is the InChIKey of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea?
The InChIKey is SXDGIHALRWJWTM-NZJKTDFXSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-17(2)30-13-12-26(18-8-9-22(32-3)23(14-18)33-4)11-10-21(16-24(26)30)29-25(31)28-20-7-5-6-19(27)15-20/h5-9,14-15,17,21,24H,10-13,16H2,1-4H3,(H2,28,29,31)/t21-,24+,26-/m0/s1.
What are the key properties of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea?
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea has a molecular weight of 455.57 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 91504440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).