bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)

C111H115N13O4 — CID 159013244

IUPACbis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)
SMILES[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CCC(NC)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C
InChIInChI=1S/C25H29N3.2C22H22N2O.2C21H21N3O/c1-16-7-6-8-21(18(16)3)23-15-28(20-11-9-19(26-4)10-12-20)25-13-17(2)24(27-5)14-22(23)25;2*1-13-6-5-7-18(15(13)3)20-12-24(16-9-17(25)10-16)22-8-14(2)21(23-4)11-19(20)22;2*1-12-5-21-17(8-20(12)22-4)19(11-24(21)15-6-16(25)7-15)18-10-23-9-13(2)14(18)3/h6-8,13-15,19-20,26H,9-12H2,1-4H3;2*5-8,11-12,16-17,25H,9-10H2,1-3H3;2*5,8-11,15-16,25H,6-7H2,1-3H3
InChIKeyJSTMRKZOSDJUNL-UHFFFAOYSA-N
MW1695.23 g/mol
LogP27.20
Rot. Bonds11

About bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)

bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol) (PubChem CID 159013244) has the molecular formula C111H115N13O4 and a molecular weight of 1695.23 g/mol. Its IUPAC name is bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol).

Molecular Properties

Compound Namebis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)
PubChem CID159013244
Molecular FormulaC111H115N13O4
Molecular Weight1695.23 g/mol
Exact Mass1693.92
IUPAC Namebis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)
SMILES[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CCC(NC)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C
InChIInChI=1S/C25H29N3.2C22H22N2O.2C21H21N3O/c1-16-7-6-8-21(18(16)3)23-15-28(20-11-9-19(26-4)10-12-20)25-13-17(2)24(27-5)14-22(23)25;2*1-13-6-5-7-18(15(13)3)20-12-24(16-9-17(25)10-16)22-8-14(2)21(23-4)11-19(20)22;2*1-12-5-21-17(8-20(12)22-4)19(11-24(21)15-6-16(25)7-15)18-10-23-9-13(2)14(18)3/h6-8,13-15,19-20,26H,9-12H2,1-4H3;2*5-8,11-12,16-17,25H,9-10H2,1-3H3;2*5,8-11,15-16,25H,6-7H2,1-3H3
InChIKeyJSTMRKZOSDJUNL-UHFFFAOYSA-N
XLogP27.20
TPSA165.18 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001695.23
LogP ≤ 527.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-Amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile;3-(3-amino-2-methylphenyl)-6-methyl-1-piperidin-4-ylindole-5-carbonitrile
CID 155057373
N-[2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]formamide;3-(1-benzyl-5-isocyanoindol-3-yl)aniline;bis(3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline);3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline;3-[5-isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline
CID 157261884
iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol
CID 157276613
9-But-3-ynyl-1,7-dimethylcarbazole;3-(1,7-dimethylcarbazol-9-yl)propan-1-ol;1,7-dimethyl-9-pent-4-ynylpyrido[3,4-b]indole;bis(5-(1,7-dimethylpyrido[3,4-b]indol-9-yl)pentan-2-amine);5-(1,7-dimethylpyrido[3,4-b]indol-9-yl)pentan-2-ylideneazanium;chloride
CID 157678608
cis-(1S,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;bis(4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine);trans-(1R,3R)-3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol
CID 157761031
3-(2,3-Dimethylphenyl)-1-(4-fluorophenyl)-5-isocyanoindole;3-(2,3-dimethylphenyl)-5-isocyano-6-methyl-1-piperidin-4-ylindole;3-(2,3-dimethylphenyl)-5-isocyano-1-(oxan-4-yl)indole;3-(2,3-dimethylphenyl)-5-isocyano-1-(oxolan-3-yl)indole;5-isocyano-3-(3-methylphenyl)-1-phenylindole
CID 157803937
bis(3-(4-chloro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-2,6-dimethylindole-5-carbonitrile);3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-2,6-dimethylindol-1-yl]propan-1-ol;4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;methane
CID 157965479
3-[3-(2,3-Dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol
CID 158073700
azane;benzene;1,1-dimethylcyclopentane;N-[9,9-dimethyl-7-(9-phenylcarbazol-3-yl)fluoren-2-yl]-9,9-dimethyl-7-(1-methyl-1-benzazonin-5-yl)-N-(4-methylphenyl)fluoren-2-amine;methanamine;N-methyl-9-phenylcarbazol-3-amine;N-methyl-4-(9-phenylcarbazol-3-yl)aniline;oxolane;N,7,7-trimethyl-5-phenylindeno[2,1-b]carbazol-9-amine;trihydrate
CID 158154434
3-Carbazol-9-yl-9-[3-[3-[4-(5-carbazol-9-yl-2-methylphenyl)-2-pyridinyl]phenyl]-4-methylphenyl]carbazole;3-carbazol-9-yl-9-[3-[3-[4-(3-carbazol-9-ylphenyl)-3-methyl-2-pyridinyl]-2-methylphenyl]phenyl]carbazole;3-carbazol-9-yl-9-[3-[5-[4-(3-carbazol-9-ylphenyl)-5-methyl-2-pyridinyl]-2-methylphenyl]phenyl]carbazole
CID 158273559
cis-(1S,3R)-3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol
CID 158401058
3-(2,3-dihydro-1H-inden-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,3-dihydro-1H-inden-4-yl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(2-methylidene-3,4-dihydro-1H-quinolin-5-yl)indole-5-carbonitrile;molecular hydrogen
CID 158428141

Frequently Asked Questions

What is the IUPAC name of bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)?
The IUPAC name of bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol) (CID 159013244) is bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol).
What is the SMILES notation for bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)?
The canonical SMILES for bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol) is [C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CCC(NC)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C.
What is the InChIKey of bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)?
The InChIKey is JSTMRKZOSDJUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3.2C22H22N2O.2C21H21N3O/c1-16-7-6-8-21(18(16)3)23-15-28(20-11-9-19(26-4)10-12-20)25-13-17(2)24(27-5)14-22(23)25;2*1-13-6-5-7-18(15(13)3)20-12-24(16-9-17(25)10-16)22-8-14(2)21(23-4)11-19(20)22;2*1-12-5-21-17(8-20(12)22-4)19(11-24(21)15-6-16(25)7-15)18-10-23-9-13(2)14(18)3/h6-8,13-15,19-20,26H,9-12H2,1-4H3;2*5-8,11-12,16-17,25H,9-10H2,1-3H3;2*5,8-11,15-16,25H,6-7H2,1-3H3.
What are the key properties of bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)?
bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol) has a molecular weight of 1695.23 g/mol, XLogP of 27.20, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine;bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol) is sourced from PubChem (CID 159013244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).