4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline

C48H50N6O3 — CID 161328207

IUPAC4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline
SMILES[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC4(CC3)OCCO4)c2cc1C
InChIInChI=1S/C25H27N3O2.C23H23N3O/c1-16-13-24-20(14-23(16)27-3)21(19-5-4-6-22(26)17(19)2)15-28(24)18-7-9-25(10-8-18)29-11-12-30-25;1-14-11-23-19(12-22(14)25-3)20(18-5-4-6-21(24)15(18)2)13-26(23)16-7-9-17(27)10-8-16/h4-6,13-15,18H,7-12,26H2,1-2H3;4-6,11-13,16H,7-10,24H2,1-2H3
InChIKeyVLBFLIHXIDCHBE-UHFFFAOYSA-N
MW758.97 g/mol
LogP11.66
Rot. Bonds4

About 4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline

4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline (PubChem CID 161328207) has the molecular formula C48H50N6O3 and a molecular weight of 758.97 g/mol. Its IUPAC name is 4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline.

Molecular Properties

Compound Name4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline
PubChem CID161328207
Molecular FormulaC48H50N6O3
Molecular Weight758.97 g/mol
Exact Mass758.39
IUPAC Name4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline
SMILES[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC4(CC3)OCCO4)c2cc1C
InChIInChI=1S/C25H27N3O2.C23H23N3O/c1-16-13-24-20(14-23(16)27-3)21(19-5-4-6-22(26)17(19)2)15-28(24)18-7-9-25(10-8-18)29-11-12-30-25;1-14-11-23-19(12-22(14)25-3)20(18-5-4-6-21(24)15(18)2)13-26(23)16-7-9-17(27)10-8-16/h4-6,13-15,18H,7-12,26H2,1-2H3;4-6,11-13,16H,7-10,24H2,1-2H3
InChIKeyVLBFLIHXIDCHBE-UHFFFAOYSA-N
XLogP11.66
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.97
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline?
The IUPAC name of 4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline (CID 161328207) is 4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline.
What is the SMILES notation for 4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline?
The canonical SMILES for 4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline is [C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC4(CC3)OCCO4)c2cc1C.
What is the InChIKey of 4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline?
The InChIKey is VLBFLIHXIDCHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2.C23H23N3O/c1-16-13-24-20(14-23(16)27-3)21(19-5-4-6-22(26)17(19)2)15-28(24)18-7-9-25(10-8-18)29-11-12-30-25;1-14-11-23-19(12-22(14)25-3)20(18-5-4-6-21(24)15(18)2)13-26(23)16-7-9-17(27)10-8-16/h4-6,13-15,18H,7-12,26H2,1-2H3;4-6,11-13,16H,7-10,24H2,1-2H3.
What are the key properties of 4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline?
4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline has a molecular weight of 758.97 g/mol, XLogP of 11.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-amino-2-methylphenyl)-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]-2-methylaniline is sourced from PubChem (CID 161328207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).