4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline

C46H42Cl2F2N6O3 — CID 159829014

IUPAC4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline
SMILES[C-]#[N+]c1cc2c(-c3ccc(F)c(N)c3Cl)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3ccc(F)c(N)c3Cl)cn(C3CCC4(CC3)OCCO4)c2cc1C
InChIInChI=1S/C24H23ClFN3O2.C22H19ClFN3O/c1-14-11-21-17(12-20(14)28-2)18(16-3-4-19(26)23(27)22(16)25)13-29(21)15-5-7-24(8-6-15)30-9-10-31-24;1-12-9-20-16(10-19(12)26-2)17(15-7-8-18(24)22(25)21(15)23)11-27(20)13-3-5-14(28)6-4-13/h3-4,11-13,15H,5-10,27H2,1H3;7-11,13H,3-6,25H2,1H3
InChIKeyNNFGLZUFJVQFEC-UHFFFAOYSA-N
MW835.78 g/mol
LogP12.63
Rot. Bonds4

About 4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline

4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline (PubChem CID 159829014) has the molecular formula C46H42Cl2F2N6O3 and a molecular weight of 835.78 g/mol. Its IUPAC name is 4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline.

Molecular Properties

Compound Name4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline
PubChem CID159829014
Molecular FormulaC46H42Cl2F2N6O3
Molecular Weight835.78 g/mol
Exact Mass834.27
IUPAC Name4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline
SMILES[C-]#[N+]c1cc2c(-c3ccc(F)c(N)c3Cl)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3ccc(F)c(N)c3Cl)cn(C3CCC4(CC3)OCCO4)c2cc1C
InChIInChI=1S/C24H23ClFN3O2.C22H19ClFN3O/c1-14-11-21-17(12-20(14)28-2)18(16-3-4-19(26)23(27)22(16)25)13-29(21)15-5-7-24(8-6-15)30-9-10-31-24;1-12-9-20-16(10-19(12)26-2)17(15-7-8-18(24)22(25)21(15)23)11-27(20)13-3-5-14(28)6-4-13/h3-4,11-13,15H,5-10,27H2,1H3;7-11,13H,3-6,25H2,1H3
InChIKeyNNFGLZUFJVQFEC-UHFFFAOYSA-N
XLogP12.63
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.78
LogP ≤ 512.63
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'}

Analyze 4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline?
The IUPAC name of 4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline (CID 159829014) is 4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline.
What is the SMILES notation for 4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline?
The canonical SMILES for 4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline is [C-]#[N+]c1cc2c(-c3ccc(F)c(N)c3Cl)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3ccc(F)c(N)c3Cl)cn(C3CCC4(CC3)OCCO4)c2cc1C.
What is the InChIKey of 4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline?
The InChIKey is NNFGLZUFJVQFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O2.C22H19ClFN3O/c1-14-11-21-17(12-20(14)28-2)18(16-3-4-19(26)23(27)22(16)25)13-29(21)15-5-7-24(8-6-15)30-9-10-31-24;1-12-9-20-16(10-19(12)26-2)17(15-7-8-18(24)22(25)21(15)23)11-27(20)13-3-5-14(28)6-4-13/h3-4,11-13,15H,5-10,27H2,1H3;7-11,13H,3-6,25H2,1H3.
What are the key properties of 4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline?
4-[3-(3-amino-2-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline has a molecular weight of 835.78 g/mol, XLogP of 12.63, 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-chloro-4-fluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one;2-chloro-3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindol-3-yl]-6-fluoroaniline is sourced from PubChem (CID 159829014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).