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

C29H37F2N3O3 — CID 91399271

About 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

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 (PubChem CID 91399271) has the molecular formula C29H37F2N3O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91399271
• Molecular Formula: C29H37F2N3O3
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.28
• IUPAC Name: 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
• SMILES: COc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@H]2N(C2CCCCC2)CC3)cc1OC
• InChI: InChI=1S/C29H37F2N3O3/c1-36-25-11-8-19(16-26(25)37-2)29-13-12-21(33-28(35)32-20-9-10-23(30)24(31)17-20)18-27(29)34(15-14-29)22-6-4-3-5-7-22/h8-11,16-17,21-22,27H,3-7,12-15,18H2,1-2H3,(H2,32,33,35)/t21-,27+,29-/m0/s1
• InChIKey: AVWZHDHXJGZUIT-PEXXQYNDSA-N
• XLogP: 6.00
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@H]2N(C2CCCCC2)CC3)cc1OC.

What is the InChIKey of 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?

The InChIKey is AVWZHDHXJGZUIT-PEXXQYNDSA-N. The full InChI is InChI=1S/C29H37F2N3O3/c1-36-25-11-8-19(16-26(25)37-2)29-13-12-21(33-28(35)32-20-9-10-23(30)24(31)17-20)18-27(29)34(15-14-29)22-6-4-3-5-7-22/h8-11,16-17,21-22,27H,3-7,12-15,18H2,1-2H3,(H2,32,33,35)/t21-,27+,29-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 513.63 g/mol, XLogP of 6.00, 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)-1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 91399271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).