(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C28H28ClF2N3O4 — CID 91844683

IUPAC(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC3CC3)ccc12
InChIInChI=1S/C28H28ClF2N3O4/c1-16(35)22-13-33(24-10-20(7-8-21(22)24)38-15-17-5-6-17)14-26(36)34-12-19(30)9-25(34)28(37)32-11-18-3-2-4-23(29)27(18)31/h2-4,7-8,10,13,17,19,25H,5-6,9,11-12,14-15H2,1H3,(H,32,37)/t19-,25+/m1/s1
InChIKeyFEVYZYPVIYYNKE-CLOONOSVSA-N
MW544.00 g/mol
LogP4.68
Rot. Bonds9

About (2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 91844683) has the molecular formula C28H28ClF2N3O4 and a molecular weight of 544.00 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID91844683
Molecular FormulaC28H28ClF2N3O4
Molecular Weight544.00 g/mol
Exact Mass543.17
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC3CC3)ccc12
InChIInChI=1S/C28H28ClF2N3O4/c1-16(35)22-13-33(24-10-20(7-8-21(22)24)38-15-17-5-6-17)14-26(36)34-12-19(30)9-25(34)28(37)32-11-18-3-2-4-23(29)27(18)31/h2-4,7-8,10,13,17,19,25H,5-6,9,11-12,14-15H2,1H3,(H,32,37)/t19-,25+/m1/s1
InChIKeyFEVYZYPVIYYNKE-CLOONOSVSA-N
XLogP4.68
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 91844683) is (2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC3CC3)ccc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is FEVYZYPVIYYNKE-CLOONOSVSA-N. The full InChI is InChI=1S/C28H28ClF2N3O4/c1-16(35)22-13-33(24-10-20(7-8-21(22)24)38-15-17-5-6-17)14-26(36)34-12-19(30)9-25(34)28(37)32-11-18-3-2-4-23(29)27(18)31/h2-4,7-8,10,13,17,19,25H,5-6,9,11-12,14-15H2,1H3,(H,32,37)/t19-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 544.00 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 91844683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).