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

C31H42F2N4O3 — CID 87978890

About 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

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 (PubChem CID 87978890) has the molecular formula C31H42F2N4O3 and a molecular weight of 556.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87978890
• Molecular Formula: C31H42F2N4O3
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.32
• IUPAC Name: 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
• SMILES: COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@@H]2N(CCCN2CCCCC2)CC3)cc1OC
• InChI: InChI=1S/C31H42F2N4O3/c1-39-27-10-7-22(19-28(27)40-2)31-12-11-24(35-30(38)34-23-8-9-25(32)26(33)20-23)21-29(31)37(18-13-31)17-6-16-36-14-4-3-5-15-36/h7-10,19-20,24,29H,3-6,11-18,21H2,1-2H3,(H2,34,35,38)/t24-,29+,31+/m1/s1
• InChIKey: QODIYSMIWMBESD-AVKNQKEWSA-N
• XLogP: 5.54
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc([C@@]23CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@@H]2N(CCCN2CCCCC2)CC3)cc1OC.

What is the InChIKey of 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?

The InChIKey is QODIYSMIWMBESD-AVKNQKEWSA-N. The full InChI is InChI=1S/C31H42F2N4O3/c1-39-27-10-7-22(19-28(27)40-2)31-12-11-24(35-30(38)34-23-8-9-25(32)26(33)20-23)21-29(31)37(18-13-31)17-6-16-36-14-4-3-5-15-36/h7-10,19-20,24,29H,3-6,11-18,21H2,1-2H3,(H2,34,35,38)/t24-,29+,31+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 556.70 g/mol, XLogP of 5.54, 9 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-(3-piperidin-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 87978890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).