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

C88H89N9O4 — CID 158401058

IUPACcis-(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
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([C@@H]3CC[C@H](O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C
InChIInChI=1S/C23H24N2O.2C22H22N2O.C21H21N3O/c1-14-6-5-7-19(16(14)3)21-13-25(17-8-9-18(26)11-17)23-10-15(2)22(24-4)12-20(21)23;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;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/h5-7,10,12-13,17-18,26H,8-9,11H2,1-3H3;2*5-8,11-12,16-17,25H,9-10H2,1-3H3;5,8-11,15-16,25H,6-7H2,1-3H3/t17-,18+;;;/m1.../s1
InChIKeyGYCKPSXMHNVMMS-WOOBXXRVSA-N
MW1336.74 g/mol
LogP21.71
Rot. Bonds8

About 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

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 (PubChem CID 158401058) has the molecular formula C88H89N9O4 and a molecular weight of 1336.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID158401058
Molecular FormulaC88H89N9O4
Molecular Weight1336.74 g/mol
Exact Mass1335.70
IUPAC Namecis-(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
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([C@@H]3CC[C@H](O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C
InChIInChI=1S/C23H24N2O.2C22H22N2O.C21H21N3O/c1-14-6-5-7-19(16(14)3)21-13-25(17-8-9-18(26)11-17)23-10-15(2)22(24-4)12-20(21)23;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;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/h5-7,10,12-13,17-18,26H,8-9,11H2,1-3H3;2*5-8,11-12,16-17,25H,9-10H2,1-3H3;5,8-11,15-16,25H,6-7H2,1-3H3/t17-,18+;;;/m1.../s1
InChIKeyGYCKPSXMHNVMMS-WOOBXXRVSA-N
XLogP21.71
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.74
LogP ≤ 521.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-6-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)indole-5-carbonitrile;1-[(1R,3R)-3-hydroxycyclopentyl]-6-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)indole-5-carbonitrile
CID 157671195
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
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
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
4-[3-(2-Chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol)
CID 158858241
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;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline
CID 158867270
cis-(1S,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;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 158939352
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
3-[3-(2,3-Dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol
CID 159354085
3-(2-Chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile
CID 159519045
[2-[[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol;[2-[[3-(3-aminophenyl)-5-isocyanoindol-1-yl]methyl]phenyl]methanol;3-[5-isocyano-1-[(3-methylphenyl)methyl]indol-3-yl]aniline;bis(3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline)
CID 159585120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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([C@@H]3CC[C@H](O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C.
What is the InChIKey of 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?
The InChIKey is GYCKPSXMHNVMMS-WOOBXXRVSA-N. The full InChI is InChI=1S/C23H24N2O.2C22H22N2O.C21H21N3O/c1-14-6-5-7-19(16(14)3)21-13-25(17-8-9-18(26)11-17)23-10-15(2)22(24-4)12-20(21)23;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;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/h5-7,10,12-13,17-18,26H,8-9,11H2,1-3H3;2*5-8,11-12,16-17,25H,9-10H2,1-3H3;5,8-11,15-16,25H,6-7H2,1-3H3/t17-,18+;;;/m1.../s1.
What are the key properties of 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?
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 has a molecular weight of 1336.74 g/mol, XLogP of 21.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158401058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).