3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole

C35H32Br2N4O2 — CID 158130155

About 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole

3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole (PubChem CID 158130155) has the molecular formula C35H32Br2N4O2 and a molecular weight of 700.48 g/mol. Its IUPAC name is 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole.

Molecular Properties

• Compound Name: 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole
• PubChem CID: 158130155
• Molecular Formula: C35H32Br2N4O2
• Molecular Weight: 700.48 g/mol
• Exact Mass: 698.09
• IUPAC Name: 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole
• SMILES: [C-]#[N+]c1cc2c(Br)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(OCc4ccccc4)C3)c2cc1C
• InChI: InChI=1S/C21H19BrN2O.C14H13BrN2O/c1-14-8-21-18(11-20(14)23-2)19(22)12-24(21)16-9-17(10-16)25-13-15-6-4-3-5-7-15;1-8-3-14-11(6-13(8)16-2)12(15)7-17(14)9-4-10(18)5-9/h3-8,11-12,16-17H,9-10,13H2,1H3;3,6-7,9-10,18H,4-5H2,1H3
• InChIKey: FSRDLJVOCZCZMN-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 48.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.48
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole?

The IUPAC name of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole (CID 158130155) is 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole.

What is the SMILES notation for 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole?

The canonical SMILES for 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole is [C-]#[N+]c1cc2c(Br)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(OCc4ccccc4)C3)c2cc1C.

What is the InChIKey of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole?

The InChIKey is FSRDLJVOCZCZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O.C14H13BrN2O/c1-14-8-21-18(11-20(14)23-2)19(22)12-24(21)16-9-17(10-16)25-13-15-6-4-3-5-7-15;1-8-3-14-11(6-13(8)16-2)12(15)7-17(14)9-4-10(18)5-9/h3-8,11-12,16-17H,9-10,13H2,1H3;3,6-7,9-10,18H,4-5H2,1H3.

What are the key properties of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole?

3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole has a molecular weight of 700.48 g/mol, XLogP of 10.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole is sourced from PubChem (CID 158130155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).