N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide

C30H37FN4O4 — CID 166156722

About N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide

N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide (PubChem CID 166156722) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide
• PubChem CID: 166156722
• Molecular Formula: C30H37FN4O4
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.28
• IUPAC Name: N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide
• SMILES: C=CC(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)c1cc3c(F)cccc3[nH]1)C1CC1)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C30H37FN4O4/c1-7-21(36)25(29(2,3)4)34-27(38)24-22-17(30(22,5)6)14-35(24)28(39)23(15-11-12-15)33-26(37)20-13-16-18(31)9-8-10-19(16)32-20/h7-10,13,15,17,22-25,32H,1,11-12,14H2,2-6H3,(H,33,37)(H,34,38)/t17-,22-,23?,24-,25?/m0/s1
• InChIKey: NZVSUWQNIGUJDZ-UUIOIQQPSA-N
• XLogP: 3.58
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide?

The IUPAC name of N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide (CID 166156722) is N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide is C=CC(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)c1cc3c(F)cccc3[nH]1)C1CC1)C2(C)C)C(C)(C)C.

What is the InChIKey of N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide?

The InChIKey is NZVSUWQNIGUJDZ-UUIOIQQPSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-7-21(36)25(29(2,3)4)34-27(38)24-22-17(30(22,5)6)14-35(24)28(39)23(15-11-12-15)33-26(37)20-13-16-18(31)9-8-10-19(16)32-20/h7-10,13,15,17,22-25,32H,1,11-12,14H2,2-6H3,(H,33,37)(H,34,38)/t17-,22-,23?,24-,25?/m0/s1.

What are the key properties of N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide?

N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide has a molecular weight of 536.65 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 166156722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).