3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide

C28H27ClF2N4O4 — CID 118322413

IUPAC3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)NC3CC3)cc12
InChIInChI=1S/C28H27ClF2N4O4/c1-15(36)21-13-34(23-8-5-16(9-20(21)23)27(38)33-19-6-7-19)14-25(37)35-12-18(30)10-24(35)28(39)32-11-17-3-2-4-22(29)26(17)31/h2-5,8-9,13,18-19,24H,6-7,10-12,14H2,1H3,(H,32,39)(H,33,38)/t18-,24+/m1/s1
InChIKeyPBGQKIVWXFUGIO-KOSHJBKYSA-N
MW557.00 g/mol
LogP3.78
Rot. Bonds8

About 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide

3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide (PubChem CID 118322413) has the molecular formula C28H27ClF2N4O4 and a molecular weight of 557.00 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide
PubChem CID118322413
Molecular FormulaC28H27ClF2N4O4
Molecular Weight557.00 g/mol
Exact Mass556.17
IUPAC Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)NC3CC3)cc12
InChIInChI=1S/C28H27ClF2N4O4/c1-15(36)21-13-34(23-8-5-16(9-20(21)23)27(38)33-19-6-7-19)14-25(37)35-12-18(30)10-24(35)28(39)32-11-17-3-2-4-22(29)26(17)31/h2-5,8-9,13,18-19,24H,6-7,10-12,14H2,1H3,(H,32,39)(H,33,38)/t18-,24+/m1/s1
InChIKeyPBGQKIVWXFUGIO-KOSHJBKYSA-N
XLogP3.78
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.00
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide?
The IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide (CID 118322413) is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide.
What is the SMILES notation for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide?
The canonical SMILES for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)NC3CC3)cc12.
What is the InChIKey of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide?
The InChIKey is PBGQKIVWXFUGIO-KOSHJBKYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O4/c1-15(36)21-13-34(23-8-5-16(9-20(21)23)27(38)33-19-6-7-19)14-25(37)35-12-18(30)10-24(35)28(39)32-11-17-3-2-4-22(29)26(17)31/h2-5,8-9,13,18-19,24H,6-7,10-12,14H2,1H3,(H,32,39)(H,33,38)/t18-,24+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide?
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide has a molecular weight of 557.00 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylindole-5-carboxamide is sourced from PubChem (CID 118322413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).