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

C46H46N6O3 — CID 158751261

IUPAC4-[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
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC(=O)CC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C24H25N3O2.C22H21N3O/c1-16-19(4-3-5-22(16)25)21-15-27(23-7-6-17(26-2)14-20(21)23)18-8-10-24(11-9-18)28-12-13-29-24;1-14-18(4-3-5-21(14)23)20-13-25(16-7-9-17(26)10-8-16)22-11-6-15(24-2)12-19(20)22/h3-7,14-15,18H,8-13,25H2,1H3;3-6,11-13,16H,7-10,23H2,1H3
InChIKeyINMXDEFLLKEVQE-UHFFFAOYSA-N
MW730.91 g/mol
LogP11.04
Rot. Bonds4

About 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

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 (PubChem CID 158751261) has the molecular formula C46H46N6O3 and a molecular weight of 730.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158751261
Molecular FormulaC46H46N6O3
Molecular Weight730.91 g/mol
Exact Mass730.36
IUPAC Name4-[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
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC(=O)CC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C24H25N3O2.C22H21N3O/c1-16-19(4-3-5-22(16)25)21-15-27(23-7-6-17(26-2)14-20(21)23)18-8-10-24(11-9-18)28-12-13-29-24;1-14-18(4-3-5-21(14)23)20-13-25(16-7-9-17(26)10-8-16)22-11-6-15(24-2)12-19(20)22/h3-7,14-15,18H,8-13,25H2,1H3;3-6,11-13,16H,7-10,23H2,1H3
InChIKeyINMXDEFLLKEVQE-UHFFFAOYSA-N
XLogP11.04
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 511.04
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-isocyanoindol-1-yl]cyclohexan-1-one;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindol-3-yl]-2-methylaniline?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC(=O)CC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC2(CC1)OCCO2.
What is the InChIKey of 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?
The InChIKey is INMXDEFLLKEVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2.C22H21N3O/c1-16-19(4-3-5-22(16)25)21-15-27(23-7-6-17(26-2)14-20(21)23)18-8-10-24(11-9-18)28-12-13-29-24;1-14-18(4-3-5-21(14)23)20-13-25(16-7-9-17(26)10-8-16)22-11-6-15(24-2)12-19(20)22/h3-7,14-15,18H,8-13,25H2,1H3;3-6,11-13,16H,7-10,23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 730.91 g/mol, XLogP of 11.04, 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-isocyanoindol-1-yl]cyclohexan-1-one;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindol-3-yl]-2-methylaniline is sourced from PubChem (CID 158751261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).