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

C26H33F2N3O3 — CID 91557675

IUPAC1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea
SMILESCCCN1CC[C@]2(c3ccc(OC)c(OC)c3)CC[C@H](NC(=O)Nc3cc(F)ccc3F)C[C@@H]12
InChIInChI=1S/C26H33F2N3O3/c1-4-12-31-13-11-26(17-5-8-22(33-2)23(14-17)34-3)10-9-19(16-24(26)31)29-25(32)30-21-15-18(27)6-7-20(21)28/h5-8,14-15,19,24H,4,9-13,16H2,1-3H3,(H2,29,30,32)/t19-,24+,26-/m0/s1
InChIKeyVUFYGCPRENNIKC-LNXUECGXSA-N
MW473.56 g/mol
LogP5.08
Rot. Bonds7

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

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea (PubChem CID 91557675) has the molecular formula C26H33F2N3O3 and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea
PubChem CID91557675
Molecular FormulaC26H33F2N3O3
Molecular Weight473.56 g/mol
Exact Mass473.25
IUPAC Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea
SMILESCCCN1CC[C@]2(c3ccc(OC)c(OC)c3)CC[C@H](NC(=O)Nc3cc(F)ccc3F)C[C@@H]12
InChIInChI=1S/C26H33F2N3O3/c1-4-12-31-13-11-26(17-5-8-22(33-2)23(14-17)34-3)10-9-19(16-24(26)31)29-25(32)30-21-15-18(27)6-7-20(21)28/h5-8,14-15,19,24H,4,9-13,16H2,1-3H3,(H2,29,30,32)/t19-,24+,26-/m0/s1
InChIKeyVUFYGCPRENNIKC-LNXUECGXSA-N
XLogP5.08
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-fluoro-5-methylphenyl)urea
CID 91138765
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-fluoro-2-methylphenyl)urea
CID 91128366
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 90857514
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3-piperidin-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 87978890
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 87980620
1-[3a-(3,4-dimethoxyphenyl)-1-(3-piperidin-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 87978888
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-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(2-fluoroethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 87980255
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-(2,3,4,5,6-pentafluorophenyl)urea
CID 11273517
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-chloro-2-methylphenyl)urea
CID 91160573
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-ethylphenyl)urea
CID 91467989

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea?
The IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea (CID 91557675) is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea.
What is the SMILES notation for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea?
The canonical SMILES for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea is CCCN1CC[C@]2(c3ccc(OC)c(OC)c3)CC[C@H](NC(=O)Nc3cc(F)ccc3F)C[C@@H]12.
What is the InChIKey of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea?
The InChIKey is VUFYGCPRENNIKC-LNXUECGXSA-N. The full InChI is InChI=1S/C26H33F2N3O3/c1-4-12-31-13-11-26(17-5-8-22(33-2)23(14-17)34-3)10-9-19(16-24(26)31)29-25(32)30-21-15-18(27)6-7-20(21)28/h5-8,14-15,19,24H,4,9-13,16H2,1-3H3,(H2,29,30,32)/t19-,24+,26-/m0/s1.
What are the key properties of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea?
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea has a molecular weight of 473.56 g/mol, XLogP of 5.08, 7 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-propyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,5-difluorophenyl)urea is sourced from PubChem (CID 91557675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).