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

C29H32F2N4O3 — CID 91570241

About 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

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 (PubChem CID 91570241) has the molecular formula C29H32F2N4O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91570241
• Molecular Formula: C29H32F2N4O3
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: 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
• SMILES: COc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@H]2N(Cc2ccccn2)CC3)cc1OC
• InChI: InChI=1S/C29H32F2N4O3/c1-37-25-9-6-19(15-26(25)38-2)29-11-10-21(34-28(36)33-20-7-8-23(30)24(31)16-20)17-27(29)35(14-12-29)18-22-5-3-4-13-32-22/h3-9,13,15-16,21,27H,10-12,14,17-18H2,1-2H3,(H2,33,34,36)/t21-,27+,29-/m0/s1
• InChIKey: KVAZYEQYNDGHMI-PEXXQYNDSA-N
• XLogP: 5.26
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc([C@@]23CC[C@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@H]2N(Cc2ccccn2)CC3)cc1OC.

What is the InChIKey of 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?

The InChIKey is KVAZYEQYNDGHMI-PEXXQYNDSA-N. The full InChI is InChI=1S/C29H32F2N4O3/c1-37-25-9-6-19(15-26(25)38-2)29-11-10-21(34-28(36)33-20-7-8-23(30)24(31)16-20)17-27(29)35(14-12-29)18-22-5-3-4-13-32-22/h3-9,13,15-16,21,27H,10-12,14,17-18H2,1-2H3,(H2,33,34,36)/t21-,27+,29-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 522.60 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91570241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).