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

C86H86N10O4 — CID 160784970

IUPACbis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);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(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C
InChIInChI=1S/2C22H22N2O.2C21H21N3O/c2*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/h2*5-8,11-12,16-17,25H,9-10H2,1-3H3;2*5,8-11,15-16,25H,6-7H2,1-3H3
InChIKeySBBVQJYAEOFJPR-UHFFFAOYSA-N
MW1323.70 g/mol
LogP20.71
Rot. Bonds8

About bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);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);bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol) (PubChem CID 160784970) has the molecular formula C86H86N10O4 and a molecular weight of 1323.70 g/mol. Its IUPAC name is bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);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);bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)
PubChem CID160784970
Molecular FormulaC86H86N10O4
Molecular Weight1323.70 g/mol
Exact Mass1322.68
IUPAC Namebis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);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(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C
InChIInChI=1S/2C22H22N2O.2C21H21N3O/c2*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/h2*5-8,11-12,16-17,25H,9-10H2,1-3H3;2*5,8-11,15-16,25H,6-7H2,1-3H3
InChIKeySBBVQJYAEOFJPR-UHFFFAOYSA-N
XLogP20.71
TPSA143.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001323.70
LogP ≤ 520.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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);bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol) with MolForge

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Launch Full Analysis

Related Compounds

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-dimethylphenyl)-4,5-dimethylpyridine
CID 146588490
4-chloro-5-[5-isocyano-6-methyl-1-[(3R)-1-(prop-1-en-2-ylamino)pyrrolidin-3-yl]indol-3-yl]pyridin-3-amine
CID 161070459
3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 154628646
3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxycyclopentyl)-6-methylindole-5-carbonitrile
CID 134395110
4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one
CID 158103657
3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate
CID 160733254
3-(2,3-dihydro-1H-inden-4-yl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 158428142
(1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine
CID 161482786
3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
CID 137375981
3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
CID 138489645
3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]cyclobutane-1-sulfonamide
CID 137436467

Frequently Asked Questions

What is the IUPAC name of bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);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);bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol) (CID 160784970) is bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);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);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);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(-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);bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol)?
The InChIKey is SBBVQJYAEOFJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22N2O.2C21H21N3O/c2*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/h2*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);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);bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol) has a molecular weight of 1323.70 g/mol, XLogP of 20.71, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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);bis(3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol) is sourced from PubChem (CID 160784970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).