methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate

C35H36Cl2N4O4 — CID 118394947

About methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate

methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate (PubChem CID 118394947) has the molecular formula C35H36Cl2N4O4 and a molecular weight of 647.60 g/mol. Its IUPAC name is methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate
• PubChem CID: 118394947
• Molecular Formula: C35H36Cl2N4O4
• Molecular Weight: 647.60 g/mol
• Exact Mass: 646.21
• IUPAC Name: methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate
• SMILES: COC(=O)c1cc(C)cc(NC(=O)c2[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc3c2CCCOc2cc(C)c(Cl)c(C)c2)c1
• InChI: InChI=1S/C35H36Cl2N4O4/c1-18-13-23(35(43)44-7)17-24(14-18)38-34(42)33-26(9-8-12-45-25-15-19(2)31(37)20(3)16-25)27-10-11-28(36)30(32(27)39-33)29-21(4)40-41(6)22(29)5/h10-11,13-17,39H,8-9,12H2,1-7H3,(H,38,42)
• InChIKey: TUGRWLRIMQUVPG-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate?

The IUPAC name of methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate (CID 118394947) is methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate.

What is the SMILES notation for methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate?

The canonical SMILES for methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate is COC(=O)c1cc(C)cc(NC(=O)c2[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc3c2CCCOc2cc(C)c(Cl)c(C)c2)c1.

What is the InChIKey of methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate?

The InChIKey is TUGRWLRIMQUVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2N4O4/c1-18-13-23(35(43)44-7)17-24(14-18)38-34(42)33-26(9-8-12-45-25-15-19(2)31(37)20(3)16-25)27-10-11-28(36)30(32(27)39-33)29-21(4)40-41(6)22(29)5/h10-11,13-17,39H,8-9,12H2,1-7H3,(H,38,42).

What are the key properties of methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate?

methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate has a molecular weight of 647.60 g/mol, XLogP of 8.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]-5-methylbenzoate is sourced from PubChem (CID 118394947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).