3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one

C34H34Br2N4O3 — CID 157385949

IUPAC3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one
SMILES[C-]#[N+]c1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC4(CC3)OCCO4)c2cc1C
InChIInChI=1S/C18H19BrN2O2.C16H15BrN2O/c1-12-9-17-14(10-16(12)20-2)15(19)11-21(17)13-3-5-18(6-4-13)22-7-8-23-18;1-10-7-16-13(8-15(10)18-2)14(17)9-19(16)11-3-5-12(20)6-4-11/h9-11,13H,3-8H2,1H3;7-9,11H,3-6H2,1H3
InChIKeyBLKVHYFDSIRXKX-UHFFFAOYSA-N
MW706.48 g/mol
LogP10.07
Rot. Bonds2

About 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one

3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one (PubChem CID 157385949) has the molecular formula C34H34Br2N4O3 and a molecular weight of 706.48 g/mol. Its IUPAC name is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one
PubChem CID157385949
Molecular FormulaC34H34Br2N4O3
Molecular Weight706.48 g/mol
Exact Mass704.10
IUPAC Name3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one
SMILES[C-]#[N+]c1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC4(CC3)OCCO4)c2cc1C
InChIInChI=1S/C18H19BrN2O2.C16H15BrN2O/c1-12-9-17-14(10-16(12)20-2)15(19)11-21(17)13-3-5-18(6-4-13)22-7-8-23-18;1-10-7-16-13(8-15(10)18-2)14(17)9-19(16)11-3-5-12(20)6-4-11/h9-11,13H,3-8H2,1H3;7-9,11H,3-6H2,1H3
InChIKeyBLKVHYFDSIRXKX-UHFFFAOYSA-N
XLogP10.07
TPSA54.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.48
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one?
The IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one (CID 157385949) is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one.
What is the SMILES notation for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one?
The canonical SMILES for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one is [C-]#[N+]c1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC4(CC3)OCCO4)c2cc1C.
What is the InChIKey of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one?
The InChIKey is BLKVHYFDSIRXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2.C16H15BrN2O/c1-12-9-17-14(10-16(12)20-2)15(19)11-21(17)13-3-5-18(6-4-13)22-7-8-23-18;1-10-7-16-13(8-15(10)18-2)14(17)9-19(16)11-3-5-12(20)6-4-11/h9-11,13H,3-8H2,1H3;7-9,11H,3-6H2,1H3.
What are the key properties of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one?
3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one has a molecular weight of 706.48 g/mol, XLogP of 10.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 157385949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).