1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide

C30H27ClF2N4O4 — CID 89183913

IUPAC1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N(F)Cc2cccc(Cl)c2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C30H27ClF2N4O4/c31-21-8-4-7-20(11-21)14-37(33)30(40)27-12-22(32)15-36(27)28(38)17-35-16-25(29(34)39)24-13-23(9-10-26(24)35)41-18-19-5-2-1-3-6-19/h1-11,13,16,22,27H,12,14-15,17-18H2,(H2,34,39)/t22-,27+/m1/s1
InChIKeyOUDAEYCBOFOMRQ-AMGIVPHBSA-N
MW581.02 g/mol
LogP4.82
Rot. Bonds9

About 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide (PubChem CID 89183913) has the molecular formula C30H27ClF2N4O4 and a molecular weight of 581.02 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide
PubChem CID89183913
Molecular FormulaC30H27ClF2N4O4
Molecular Weight581.02 g/mol
Exact Mass580.17
IUPAC Name1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N(F)Cc2cccc(Cl)c2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C30H27ClF2N4O4/c31-21-8-4-7-20(11-21)14-37(33)30(40)27-12-22(32)15-36(27)28(38)17-35-16-25(29(34)39)24-13-23(9-10-26(24)35)41-18-19-5-2-1-3-6-19/h1-11,13,16,22,27H,12,14-15,17-18H2,(H2,34,39)/t22-,27+/m1/s1
InChIKeyOUDAEYCBOFOMRQ-AMGIVPHBSA-N
XLogP4.82
TPSA97.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.02
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide (CID 89183913) is 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide is NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N(F)Cc2cccc(Cl)c2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide?
The InChIKey is OUDAEYCBOFOMRQ-AMGIVPHBSA-N. The full InChI is InChI=1S/C30H27ClF2N4O4/c31-21-8-4-7-20(11-21)14-37(33)30(40)27-12-22(32)15-36(27)28(38)17-35-16-25(29(34)39)24-13-23(9-10-26(24)35)41-18-19-5-2-1-3-6-19/h1-11,13,16,22,27H,12,14-15,17-18H2,(H2,34,39)/t22-,27+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide has a molecular weight of 581.02 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-phenylmethoxyindole-3-carboxamide is sourced from PubChem (CID 89183913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).