[(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate

C34H39Cl2N3O4 — CID 159274552

About [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate

[(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate (PubChem CID 159274552) has the molecular formula C34H39Cl2N3O4 and a molecular weight of 624.61 g/mol. Its IUPAC name is [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate
• PubChem CID: 159274552
• Molecular Formula: C34H39Cl2N3O4
• Molecular Weight: 624.61 g/mol
• Exact Mass: 623.23
• IUPAC Name: [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate
• SMILES: Cc1cc(OCCCC2=C(C(=O)N[C@H]3CCCC[C@H]3OC=O)Cc3c2ccc(Cl)c3-c2c(C)nn(C)c2C)cc(C)c1Cl
• InChI: InChI=1S/C34H39Cl2N3O4/c1-19-15-23(16-20(2)33(19)36)42-14-8-9-24-25-12-13-28(35)32(31-21(3)38-39(5)22(31)4)26(25)17-27(24)34(41)37-29-10-6-7-11-30(29)43-18-40/h12-13,15-16,18,29-30H,6-11,14,17H2,1-5H3,(H,37,41)/t29-,30+/m0/s1
• InChIKey: KYDCXXKKNAYOOP-XZWHSSHBSA-N
• XLogP: 7.40
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.61
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate?

The IUPAC name of [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate (CID 159274552) is [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate.

What is the SMILES notation for [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate?

The canonical SMILES for [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate is Cc1cc(OCCCC2=C(C(=O)N[C@H]3CCCC[C@H]3OC=O)Cc3c2ccc(Cl)c3-c2c(C)nn(C)c2C)cc(C)c1Cl.

What is the InChIKey of [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate?

The InChIKey is KYDCXXKKNAYOOP-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H39Cl2N3O4/c1-19-15-23(16-20(2)33(19)36)42-14-8-9-24-25-12-13-28(35)32(31-21(3)38-39(5)22(31)4)26(25)17-27(24)34(41)37-29-10-6-7-11-30(29)43-18-40/h12-13,15-16,18,29-30H,6-11,14,17H2,1-5H3,(H,37,41)/t29-,30+/m0/s1.

What are the key properties of [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate?

[(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate has a molecular weight of 624.61 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carbonyl]amino]cyclohexyl] formate is sourced from PubChem (CID 159274552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).