methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate

C23H18ClF4N3O4 — CID 57333991

About methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate

methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate (PubChem CID 57333991) has the molecular formula C23H18ClF4N3O4 and a molecular weight of 511.86 g/mol. Its IUPAC name is methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate
• PubChem CID: 57333991
• Molecular Formula: C23H18ClF4N3O4
• Molecular Weight: 511.86 g/mol
• Exact Mass: 511.09
• IUPAC Name: methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate
• SMILES: COC(=O)c1c(Cl)c2ccccc2n1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
• InChI: InChI=1S/C23H18ClF4N3O4/c1-35-19(32)18-17(24)14-4-2-3-5-16(14)31(18)13-7-6-12(15(25)10-13)11-29-20(33)22(8-9-22)30-21(34)23(26,27)28/h2-7,10H,8-9,11H2,1H3,(H,29,33)(H,30,34)
• InChIKey: UQLGYNHDSGVILC-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.86
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate?

The IUPAC name of methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate (CID 57333991) is methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate.

What is the SMILES notation for methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate?

The canonical SMILES for methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate is COC(=O)c1c(Cl)c2ccccc2n1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1.

What is the InChIKey of methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate?

The InChIKey is UQLGYNHDSGVILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N3O4/c1-35-19(32)18-17(24)14-4-2-3-5-16(14)31(18)13-7-6-12(15(25)10-13)11-29-20(33)22(8-9-22)30-21(34)23(26,27)28/h2-7,10H,8-9,11H2,1H3,(H,29,33)(H,30,34).

What are the key properties of methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate?

methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate has a molecular weight of 511.86 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-1-[3-fluoro-4-[[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]methyl]phenyl]indole-2-carboxylate is sourced from PubChem (CID 57333991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).