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

C29H37FN4O5 — CID 167331645

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

N-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide (PubChem CID 167331645) has the molecular formula C29H37FN4O5 and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-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-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide
• PubChem CID: 167331645
• Molecular Formula: C29H37FN4O5
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.27
• IUPAC Name: N-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3c(F)cccc3[nH]1)C1CC1)C2(C)C)C(=O)CO
• InChI: InChI=1S/C29H37FN4O5/c1-28(2,3)24(20(36)13-35)33-26(38)23-21-16(29(21,4)5)12-34(23)27(39)22(14-9-10-14)32-25(37)19-11-15-17(30)7-6-8-18(15)31-19/h6-8,11,14,16,21-24,31,35H,9-10,12-13H2,1-5H3,(H,32,37)(H,33,38)/t16-,21-,22-,23-,24+/m0/s1
• InChIKey: BFFFTRYLDBCMTP-VCECKLMPSA-N
• XLogP: 2.39
• TPSA: 131.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-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-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide (CID 167331645) is N-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-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-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-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-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3c(F)cccc3[nH]1)C1CC1)C2(C)C)C(=O)CO.

What is the InChIKey of N-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-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 BFFFTRYLDBCMTP-VCECKLMPSA-N. The full InChI is InChI=1S/C29H37FN4O5/c1-28(2,3)24(20(36)13-35)33-26(38)23-21-16(29(21,4)5)12-34(23)27(39)22(14-9-10-14)32-25(37)19-11-15-17(30)7-6-8-18(15)31-19/h6-8,11,14,16,21-24,31,35H,9-10,12-13H2,1-5H3,(H,32,37)(H,33,38)/t16-,21-,22-,23-,24+/m0/s1.

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

N-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-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 540.64 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclopropyl-2-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-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 167331645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).