3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one

C32H30Br2N4O3 — CID 158525635

IUPAC3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC(=O)CC1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C17H17BrN2O2.C15H13BrN2O/c1-19-12-2-3-16-14(10-12)15(18)11-20(16)13-4-6-17(7-5-13)21-8-9-22-17;1-17-10-2-7-15-13(8-10)14(16)9-18(15)11-3-5-12(19)6-4-11/h2-3,10-11,13H,4-9H2;2,7-9,11H,3-6H2
InChIKeyHMTDZZQDGBVOEK-UHFFFAOYSA-N
MW678.43 g/mol
LogP9.45
Rot. Bonds2

About 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one

3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one (PubChem CID 158525635) has the molecular formula C32H30Br2N4O3 and a molecular weight of 678.43 g/mol. Its IUPAC name is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one
PubChem CID158525635
Molecular FormulaC32H30Br2N4O3
Molecular Weight678.43 g/mol
Exact Mass676.07
IUPAC Name3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC(=O)CC1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C17H17BrN2O2.C15H13BrN2O/c1-19-12-2-3-16-14(10-12)15(18)11-20(16)13-4-6-17(7-5-13)21-8-9-22-17;1-17-10-2-7-15-13(8-10)14(16)9-18(15)11-3-5-12(19)6-4-11/h2-3,10-11,13H,4-9H2;2,7-9,11H,3-6H2
InChIKeyHMTDZZQDGBVOEK-UHFFFAOYSA-N
XLogP9.45
TPSA54.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.43
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole
CID 141649588
3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole
CID 141649639
3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole
CID 145759844
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
3-Bromo-6-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-6-chloro-5-isocyanoindol-1-yl)cyclohexan-1-one
CID 157992450
4-[3-(3-Amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-5-isocyanoaniline
CID 158686465
4-[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclohexan-1-one;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindol-3-yl]-2-methylaniline
CID 158751261
3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one
CID 158819804
4-(3-Bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one
CID 159317107
4-(3-Bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one
CID 160173689
4-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one
CID 160725881
3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161142489

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one?
The IUPAC name of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one (CID 158525635) is 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one.
What is the SMILES notation for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one?
The canonical SMILES for 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one is [C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC(=O)CC1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC2(CC1)OCCO2.
What is the InChIKey of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one?
The InChIKey is HMTDZZQDGBVOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2.C15H13BrN2O/c1-19-12-2-3-16-14(10-12)15(18)11-20(16)13-4-6-17(7-5-13)21-8-9-22-17;1-17-10-2-7-15-13(8-10)14(16)9-18(15)11-3-5-12(19)6-4-11/h2-3,10-11,13H,4-9H2;2,7-9,11H,3-6H2.
What are the key properties of 3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one?
3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one has a molecular weight of 678.43 g/mol, XLogP of 9.45, 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-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 158525635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).