(2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide

C27H27ClN4O4 — CID 163897200

About (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide

(2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide (PubChem CID 163897200) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
• PubChem CID: 163897200
• Molecular Formula: C27H27ClN4O4
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.17
• IUPAC Name: (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide
• SMILES: COc1cccc2[nH]c(C(=O)C[C@@H](Cc3cccc(Cl)c3)C(=O)N[C@H](C#N)CC3CCNC3=O)cc12
• InChI: InChI=1S/C27H27ClN4O4/c1-36-25-7-3-6-22-21(25)14-23(32-22)24(33)13-18(10-16-4-2-5-19(28)11-16)27(35)31-20(15-29)12-17-8-9-30-26(17)34/h2-7,11,14,17-18,20,32H,8-10,12-13H2,1H3,(H,30,34)(H,31,35)/t17?,18-,20+/m1/s1
• InChIKey: QGRUABPRVZEHKL-FLXSOZOKSA-N
• XLogP: 3.80
• TPSA: 124.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?

The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide (CID 163897200) is (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide.

What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?

The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide is COc1cccc2[nH]c(C(=O)C[C@@H](Cc3cccc(Cl)c3)C(=O)N[C@H](C#N)CC3CCNC3=O)cc12.

What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?

The InChIKey is QGRUABPRVZEHKL-FLXSOZOKSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-36-25-7-3-6-22-21(25)14-23(32-22)24(33)13-18(10-16-4-2-5-19(28)11-16)27(35)31-20(15-29)12-17-8-9-30-26(17)34/h2-7,11,14,17-18,20,32H,8-10,12-13H2,1H3,(H,30,34)(H,31,35)/t17?,18-,20+/m1/s1.

What are the key properties of (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide?

(2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide has a molecular weight of 506.99 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 163897200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).