tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

C53H58N6O4 — CID 159605456

IUPACtert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1CCN3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc3c1CCN3C(=O)OC(C)(C)C)cn2C1CCC(O)CC1
InChIInChI=1S/C29H33N3O3.C24H25N3O/c1-18-14-27-24(15-19(18)16-30)25(17-32(27)20-8-10-21(33)11-9-20)22-6-5-7-26-23(22)12-13-31(26)28(34)35-29(2,3)4;1-15-11-24-21(12-16(15)13-25)22(14-27(24)17-5-7-18(28)8-6-17)19-3-2-4-23-20(19)9-10-26-23/h5-7,14-15,17,20-21,33H,8-13H2,1-4H3;2-4,11-12,14,17-18,26,28H,5-10H2,1H3
InChIKeyMMAHJHFQNDVCAT-UHFFFAOYSA-N
MW843.08 g/mol
LogP11.19
Rot. Bonds4

About tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 159605456) has the molecular formula C53H58N6O4 and a molecular weight of 843.08 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID159605456
Molecular FormulaC53H58N6O4
Molecular Weight843.08 g/mol
Exact Mass842.45
IUPAC Nametert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1CCN3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc3c1CCN3C(=O)OC(C)(C)C)cn2C1CCC(O)CC1
InChIInChI=1S/C29H33N3O3.C24H25N3O/c1-18-14-27-24(15-19(18)16-30)25(17-32(27)20-8-10-21(33)11-9-20)22-6-5-7-26-23(22)12-13-31(26)28(34)35-29(2,3)4;1-15-11-24-21(12-16(15)13-25)22(14-27(24)17-5-7-18(28)8-6-17)19-3-2-4-23-20(19)9-10-26-23/h5-7,14-15,17,20-21,33H,8-13H2,1-4H3;2-4,11-12,14,17-18,26,28H,5-10H2,1H3
InChIKeyMMAHJHFQNDVCAT-UHFFFAOYSA-N
XLogP11.19
TPSA139.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.08
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile with MolForge

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Related Compounds

3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367853
1-(4-Hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile
CID 137367967
1-(4-hydroxycyclohexyl)-6-methyl-3-(7-methyl-2,3-dihydro-1H-indol-6-yl)indole-5-carbonitrile
CID 137422755
Tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate
CID 137367899
tert-butyl 4-[5-cyano-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate
CID 137436458
2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 143552779
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
1-(4-Hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile
CID 157537785
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-Bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 158172292
5-bromo-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
CID 158333021
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 tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 159605456) is tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc3c1CCN3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc3c1CCN3C(=O)OC(C)(C)C)cn2C1CCC(O)CC1.
What is the InChIKey of tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is MMAHJHFQNDVCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3.C24H25N3O/c1-18-14-27-24(15-19(18)16-30)25(17-32(27)20-8-10-21(33)11-9-20)22-6-5-7-26-23(22)12-13-31(26)28(34)35-29(2,3)4;1-15-11-24-21(12-16(15)13-25)22(14-27(24)17-5-7-18(28)8-6-17)19-3-2-4-23-20(19)9-10-26-23/h5-7,14-15,17,20-21,33H,8-13H2,1-4H3;2-4,11-12,14,17-18,26,28H,5-10H2,1H3.
What are the key properties of tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 843.08 g/mol, XLogP of 11.19, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-1-(4-hydroxycyclohexyl)-6-methylindol-3-yl]-2,3-dihydroindole-1-carboxylate;3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 159605456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).