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

C48H44N8O3 — CID 158686465

IUPAC4-[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
SMILES[C-]#[N+]c1cc(N)cc(-c2cn(C3CCC(=O)CC3)c3cc(C)c([N+]#[C-])cc23)c1.[C-]#[N+]c1cc(N)cc(-c2cn(C3CCC4(CC3)OCCO4)c3cc(C)c([N+]#[C-])cc23)c1
InChIInChI=1S/C25H24N4O2.C23H20N4O/c1-16-10-24-21(14-23(16)28-3)22(17-11-18(26)13-19(12-17)27-2)15-29(24)20-4-6-25(7-5-20)30-8-9-31-25;1-14-8-23-20(12-22(14)26-3)21(15-9-16(24)11-17(10-15)25-2)13-27(23)18-4-6-19(28)7-5-18/h10-15,20H,4-9,26H2,1H3;8-13,18H,4-7,24H2,1H3
InChIKeyIFUMJYNQUFQQDC-UHFFFAOYSA-N
MW780.93 g/mol
LogP12.14
Rot. Bonds4

About 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

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 (PubChem CID 158686465) has the molecular formula C48H44N8O3 and a molecular weight of 780.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158686465
Molecular FormulaC48H44N8O3
Molecular Weight780.93 g/mol
Exact Mass780.35
IUPAC Name4-[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
SMILES[C-]#[N+]c1cc(N)cc(-c2cn(C3CCC(=O)CC3)c3cc(C)c([N+]#[C-])cc23)c1.[C-]#[N+]c1cc(N)cc(-c2cn(C3CCC4(CC3)OCCO4)c3cc(C)c([N+]#[C-])cc23)c1
InChIInChI=1S/C25H24N4O2.C23H20N4O/c1-16-10-24-21(14-23(16)28-3)22(17-11-18(26)13-19(12-17)27-2)15-29(24)20-4-6-25(7-5-20)30-8-9-31-25;1-14-8-23-20(12-22(14)26-3)21(15-9-16(24)11-17(10-15)25-2)13-27(23)18-4-6-19(28)7-5-18/h10-15,20H,4-9,26H2,1H3;8-13,18H,4-7,24H2,1H3
InChIKeyIFUMJYNQUFQQDC-UHFFFAOYSA-N
XLogP12.14
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 512.14
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(N)cc(-c2cn(C3CCC(=O)CC3)c3cc(C)c([N+]#[C-])cc23)c1.[C-]#[N+]c1cc(N)cc(-c2cn(C3CCC4(CC3)OCCO4)c3cc(C)c([N+]#[C-])cc23)c1.
What is the InChIKey of 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?
The InChIKey is IFUMJYNQUFQQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2.C23H20N4O/c1-16-10-24-21(14-23(16)28-3)22(17-11-18(26)13-19(12-17)27-2)15-29(24)20-4-6-25(7-5-20)30-8-9-31-25;1-14-8-23-20(12-22(14)26-3)21(15-9-16(24)11-17(10-15)25-2)13-27(23)18-4-6-19(28)7-5-18/h10-15,20H,4-9,26H2,1H3;8-13,18H,4-7,24H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 780.93 g/mol, XLogP of 12.14, 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-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 is sourced from PubChem (CID 158686465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).