1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea

C27H31F2N5O3 — CID 11479131

IUPAC1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4)CC2N(Cc2ncc[nH]2)CC3)cc1OC
InChIInChI=1S/C27H31F2N5O3/c1-36-22-6-3-17(13-23(22)37-2)27-8-7-19(33-26(35)32-18-4-5-20(28)21(29)14-18)15-24(27)34(12-9-27)16-25-30-10-11-31-25/h3-6,10-11,13-14,19,24H,7-9,12,15-16H2,1-2H3,(H,30,31)(H2,32,33,35)
InChIKeyHCTLGZKQGFNLDY-UHFFFAOYSA-N
MW511.57 g/mol
LogP4.59
Rot. Bonds7

About 1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea

1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea (PubChem CID 11479131) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is 1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
PubChem CID11479131
Molecular FormulaC27H31F2N5O3
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4)CC2N(Cc2ncc[nH]2)CC3)cc1OC
InChIInChI=1S/C27H31F2N5O3/c1-36-22-6-3-17(13-23(22)37-2)27-8-7-19(33-26(35)32-18-4-5-20(28)21(29)14-18)15-24(27)34(12-9-27)16-25-30-10-11-31-25/h3-6,10-11,13-14,19,24H,7-9,12,15-16H2,1-2H3,(H,30,31)(H2,32,33,35)
InChIKeyHCTLGZKQGFNLDY-UHFFFAOYSA-N
XLogP4.59
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(pyridin-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 91570241
1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 11262207
1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 87979445
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-[(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-[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-[(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,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 86601320
1-[(3aS,6S,7aR)-1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 91399271
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;bis(2,2,2-trifluoroacetic acid)
CID 87978889
1-[3a-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;bis(2,2,2-trifluoroacetic acid)
CID 87981117
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

Frequently Asked Questions

What is the IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea (CID 11479131) is 1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea is COc1ccc(C23CCC(NC(=O)Nc4ccc(F)c(F)c4)CC2N(Cc2ncc[nH]2)CC3)cc1OC.
What is the InChIKey of 1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?
The InChIKey is HCTLGZKQGFNLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-36-22-6-3-17(13-23(22)37-2)27-8-7-19(33-26(35)32-18-4-5-20(28)21(29)14-18)15-24(27)34(12-9-27)16-25-30-10-11-31-25/h3-6,10-11,13-14,19,24H,7-9,12,15-16H2,1-2H3,(H,30,31)(H2,32,33,35).
What are the key properties of 1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea?
1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea has a molecular weight of 511.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 11479131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).