N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C23H29N3O3 — CID 167203306

About N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 167203306) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 167203306
• Molecular Formula: C23H29N3O3
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.22
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@H]2[C@@H]([C@H]1C=O)C2(C)C
• InChI: InChI=1S/C23H29N3O3/c1-13(2)9-18(22(29)26-11-15-20(19(26)12-27)23(15,3)4)25-21(28)17-10-14-7-5-6-8-16(14)24-17/h5-8,10,12-13,15,18-20,24H,9,11H2,1-4H3,(H,25,28)/t15-,18-,19+,20-/m0/s1
• InChIKey: BOCFBXBGFQGEHI-QLIIJSOBSA-N
• XLogP: 2.99
• TPSA: 82.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 167203306) is N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@H]2[C@@H]([C@H]1C=O)C2(C)C.

What is the InChIKey of N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is BOCFBXBGFQGEHI-QLIIJSOBSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-13(2)9-18(22(29)26-11-15-20(19(26)12-27)23(15,3)4)25-21(28)17-10-14-7-5-6-8-16(14)24-17/h5-8,10,12-13,15,18-20,24H,9,11H2,1-4H3,(H,25,28)/t15-,18-,19+,20-/m0/s1.

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

N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 167203306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).