bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol

C112H112Cl2F5N15O5 — CID 159601476

IUPACbis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
SMILES[C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3F)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/2C23H23F2N3O.2C22H22ClN3O.C22H22FN3O/c2*1-13-8-21-17(9-20(13)26-3)19(12-28(21)15-4-6-16(29)7-5-15)18-11-27-10-14(2)22(18)23(24)25;3*1-13-8-21-17(9-20(13)24-3)19(18-11-25-10-14(2)22(18)23)12-26(21)15-4-6-16(27)7-5-15/h2*8-12,15-16,23,29H,4-7H2,1-2H3;3*8-12,15-16,27H,4-7H2,1-2H3
InChIKeyMLNPYMITZCRGDN-UHFFFAOYSA-N
MW1914.12 g/mol
LogP30.06
Rot. Bonds12

About bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol

bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol (PubChem CID 159601476) has the molecular formula C112H112Cl2F5N15O5 and a molecular weight of 1914.12 g/mol. Its IUPAC name is bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Namebis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
PubChem CID159601476
Molecular FormulaC112H112Cl2F5N15O5
Molecular Weight1914.12 g/mol
Exact Mass1911.83
IUPAC Namebis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
SMILES[C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3F)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/2C23H23F2N3O.2C22H22ClN3O.C22H22FN3O/c2*1-13-8-21-17(9-20(13)26-3)19(12-28(21)15-4-6-16(29)7-5-15)18-11-27-10-14(2)22(18)23(24)25;3*1-13-8-21-17(9-20(13)24-3)19(18-11-25-10-14(2)22(18)23)12-26(21)15-4-6-16(27)7-5-15/h2*8-12,15-16,23,29H,4-7H2,1-2H3;3*8-12,15-16,27H,4-7H2,1-2H3
InChIKeyMLNPYMITZCRGDN-UHFFFAOYSA-N
XLogP30.06
TPSA212.05 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001914.12
LogP ≤ 530.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
The IUPAC name of bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol (CID 159601476) is bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
The canonical SMILES for bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol is [C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3F)cn(C3CCC(O)CC3)c2cc1C.
What is the InChIKey of bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
The InChIKey is MLNPYMITZCRGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23F2N3O.2C22H22ClN3O.C22H22FN3O/c2*1-13-8-21-17(9-20(13)26-3)19(12-28(21)15-4-6-16(29)7-5-15)18-11-27-10-14(2)22(18)23(24)25;3*1-13-8-21-17(9-20(13)24-3)19(18-11-25-10-14(2)22(18)23)12-26(21)15-4-6-16(27)7-5-15/h2*8-12,15-16,23,29H,4-7H2,1-2H3;3*8-12,15-16,27H,4-7H2,1-2H3.
What are the key properties of bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?
bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol has a molecular weight of 1914.12 g/mol, XLogP of 30.06, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 159601476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).