4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol

C69H74N8O3 — CID 158850282

IUPAC4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol
SMILES[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn([C@@H]3CC[C@@H](O)C3)c2cc1C
InChIInChI=1S/C24H26N2O.C23H25N3O.C22H23N3O/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;1-14-9-23-19(10-22(14)24-4)21(20-12-25-11-15(2)16(20)3)13-26(23)17-5-7-18(27)8-6-17;1-13-7-22-18(9-21(13)23-4)20(19-11-24-10-14(2)15(19)3)12-25(22)16-5-6-17(26)8-16/h5-7,12-14,18-19,27H,8-11H2,1-3H3;9-13,17-18,27H,5-8H2,1-3H3;7,9-12,16-17,26H,5-6,8H2,1-3H3/t;;16-,17-/m..1/s1
InChIKeyIZJAIUAVTIQWKI-WQOZIDBBSA-N
MW1063.40 g/mol
LogP17.18
Rot. Bonds6

About 4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol

4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol (PubChem CID 158850282) has the molecular formula C69H74N8O3 and a molecular weight of 1063.40 g/mol. Its IUPAC name is 4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol
PubChem CID158850282
Molecular FormulaC69H74N8O3
Molecular Weight1063.40 g/mol
Exact Mass1062.59
IUPAC Name4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol
SMILES[C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn([C@@H]3CC[C@@H](O)C3)c2cc1C
InChIInChI=1S/C24H26N2O.C23H25N3O.C22H23N3O/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;1-14-9-23-19(10-22(14)24-4)21(20-12-25-11-15(2)16(20)3)13-26(23)17-5-7-18(27)8-6-17;1-13-7-22-18(9-21(13)23-4)20(19-11-24-10-14(2)15(19)3)12-25(22)16-5-6-17(26)8-16/h5-7,12-14,18-19,27H,8-11H2,1-3H3;9-13,17-18,27H,5-8H2,1-3H3;7,9-12,16-17,26H,5-6,8H2,1-3H3/t;;16-,17-/m..1/s1
InChIKeyIZJAIUAVTIQWKI-WQOZIDBBSA-N
XLogP17.18
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.40
LogP ≤ 517.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

6H-Pyrido[4, 2,2'-(1,8-octanediyl)bis[6-(2-hydroxyethyl)-5,11-dimethyl-, dibromide
CID 54598578
4-[3-(6-Fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
CID 158858244
iridium;bis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol
CID 58892327
4,9-Di(carbazol-9-yl)-15-(3,5-dipyridin-2-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 118137505
15-[9-Phenyl-6-(3-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-1,2-dihydrocarbazol-3-yl]-3-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 118204094
15-[9-Phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)carbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 118204188
2-[3-[4-[2-[4-[9-[4-[2,7-Bis(4-methylphenyl)carbazol-9-yl]-5-cyano-2-pyridin-4-ylphenyl]-7-(4-methylphenyl)carbazol-2-yl]phenyl]ethyl]-2-methylphenyl]carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134292610
5-[3-[[9-[2-Cyano-4-(2,7-dimethylcarbazol-9-yl)-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazol-3-yl]methyl]-6-methylcarbazol-9-yl]-2-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134302186
5-[3,6-Bis(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[5-[[4-[9-[2-cyano-4-[2-(2,4-dimethylphenyl)carbazol-9-yl]-5-pyridin-3-ylphenyl]carbazol-2-yl]-3-methylphenyl]methyl]-2,4-dimethylphenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-4-pyridin-3-ylbenzonitrile
CID 137389013
15-[9-Phenyl-6-(3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-15-yl)-4a,9a-dihydrocarbazol-3-yl]-3-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 144875969
[1-[[3-(Hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol
CID 144978888
2-(2-Methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole
CID 147691123

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol?
The IUPAC name of 4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol (CID 158850282) is 4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol.
What is the SMILES notation for 4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol?
The canonical SMILES for 4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol is [C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn([C@@H]3CC[C@@H](O)C3)c2cc1C.
What is the InChIKey of 4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol?
The InChIKey is IZJAIUAVTIQWKI-WQOZIDBBSA-N. The full InChI is InChI=1S/C24H26N2O.C23H25N3O.C22H23N3O/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;1-14-9-23-19(10-22(14)24-4)21(20-12-25-11-15(2)16(20)3)13-26(23)17-5-7-18(27)8-6-17;1-13-7-22-18(9-21(13)23-4)20(19-11-24-10-14(2)15(19)3)12-25(22)16-5-6-17(26)8-16/h5-7,12-14,18-19,27H,8-11H2,1-3H3;9-13,17-18,27H,5-8H2,1-3H3;7,9-12,16-17,26H,5-6,8H2,1-3H3/t;;16-,17-/m..1/s1.
What are the key properties of 4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol?
4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol has a molecular weight of 1063.40 g/mol, XLogP of 17.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol is sourced from PubChem (CID 158850282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).