N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

C27H35N3O3 — CID 156745820

About N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (PubChem CID 156745820) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
• PubChem CID: 156745820
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
• SMILES: Cc1c(C(=O)N[C@@H](CCC2CC2)C(=O)N[C@@H](C)c2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C27H35N3O3/c1-16-23-21(14-27(3,4)15-22(23)31)29-24(16)26(33)30-20(13-12-18-10-11-18)25(32)28-17(2)19-8-6-5-7-9-19/h5-9,17-18,20,29H,10-15H2,1-4H3,(H,28,32)(H,30,33)/t17-,20-/m0/s1
• InChIKey: FYCKPABAFNOCGN-PXNSSMCTSA-N
• XLogP: 4.64
• TPSA: 91.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (CID 156745820) is N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is Cc1c(C(=O)N[C@@H](CCC2CC2)C(=O)N[C@@H](C)c2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2.

What is the InChIKey of N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?

The InChIKey is FYCKPABAFNOCGN-PXNSSMCTSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-16-23-21(14-27(3,4)15-22(23)31)29-24(16)26(33)30-20(13-12-18-10-11-18)25(32)28-17(2)19-8-6-5-7-9-19/h5-9,17-18,20,29H,10-15H2,1-4H3,(H,28,32)(H,30,33)/t17-,20-/m0/s1.

What are the key properties of N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?

N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-cyclopropyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 156745820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).