4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane

C48H55N5O2 — CID 160574392

IUPAC4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane
SMILESC.[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/C24H26N2O.C23H25N3O.CH4/c1-15-6-5-7-20(17(15)3)22-14-26(18-8-10-19(27)11-9-18)24-12-16(2)23(25-4)13-21(22)24;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;/h5-7,12-14,18-19,27H,8-11H2,1-3H3;4-6,11-13,16-17,27H,7-10,24H2,1-2H3;1H4
InChIKeyRAYNZEDLOOKBGI-UHFFFAOYSA-N
MW734.00 g/mol
LogP12.43
Rot. Bonds4

About 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane

4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane (PubChem CID 160574392) has the molecular formula C48H55N5O2 and a molecular weight of 734.00 g/mol. Its IUPAC name is 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane.

Molecular Properties

Compound Name4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane
PubChem CID160574392
Molecular FormulaC48H55N5O2
Molecular Weight734.00 g/mol
Exact Mass733.44
IUPAC Name4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane
SMILESC.[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/C24H26N2O.C23H25N3O.CH4/c1-15-6-5-7-20(17(15)3)22-14-26(18-8-10-19(27)11-9-18)24-12-16(2)23(25-4)13-21(22)24;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;/h5-7,12-14,18-19,27H,8-11H2,1-3H3;4-6,11-13,16-17,27H,7-10,24H2,1-2H3;1H4
InChIKeyRAYNZEDLOOKBGI-UHFFFAOYSA-N
XLogP12.43
TPSA85.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.00
LogP ≤ 512.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane?
The IUPAC name of 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane (CID 160574392) is 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane.
What is the SMILES notation for 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane?
The canonical SMILES for 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane is C.[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC(O)CC3)c2cc1C.
What is the InChIKey of 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane?
The InChIKey is RAYNZEDLOOKBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O.C23H25N3O.CH4/c1-15-6-5-7-20(17(15)3)22-14-26(18-8-10-19(27)11-9-18)24-12-16(2)23(25-4)13-21(22)24;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;/h5-7,12-14,18-19,27H,8-11H2,1-3H3;4-6,11-13,16-17,27H,7-10,24H2,1-2H3;1H4.
What are the key properties of 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane?
4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane has a molecular weight of 734.00 g/mol, XLogP of 12.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-ol;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;methane is sourced from PubChem (CID 160574392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).