N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide

C22H25ClN4O4 — CID 166156911

About N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide

N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide (PubChem CID 166156911) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide
• PubChem CID: 166156911
• Molecular Formula: C22H25ClN4O4
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.16
• IUPAC Name: N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide
• SMILES: O=C(N[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CCl)C1CC1)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C22H25ClN4O4/c23-11-18(28)16(10-14-7-8-24-20(14)29)26-22(31)19(12-5-6-12)27-21(30)17-9-13-3-1-2-4-15(13)25-17/h1-4,9,12,14,16,19,25H,5-8,10-11H2,(H,24,29)(H,26,31)(H,27,30)/t14-,16-,19-/m0/s1
• InChIKey: UBBUGGIOFFQNFJ-QOKNQOGYSA-N
• XLogP: 1.50
• TPSA: 120.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide (CID 166156911) is N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide is O=C(N[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CCl)C1CC1)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide?

The InChIKey is UBBUGGIOFFQNFJ-QOKNQOGYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c23-11-18(28)16(10-14-7-8-24-20(14)29)26-22(31)19(12-5-6-12)27-21(30)17-9-13-3-1-2-4-15(13)25-17/h1-4,9,12,14,16,19,25H,5-8,10-11H2,(H,24,29)(H,26,31)(H,27,30)/t14-,16-,19-/m0/s1.

What are the key properties of N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide?

N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 1.50, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166156911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).