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

C90H95N11O4 — CID 158939352

About 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

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 (PubChem CID 158939352) has the molecular formula C90H95N11O4 and a molecular weight of 1394.82 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158939352
• Molecular Formula: C90H95N11O4
• Molecular Weight: 1394.82 g/mol
• Exact Mass: 1393.76
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn([C@@H]3CC[C@@H](O)C3)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.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn([C@@H]3CC[C@H](O)C3)c2cc1C
• InChI: InChI=1S/C23H25N3O.C23H24N2O.2C22H23N3O/c1-14-9-23-19(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;1-14-6-5-7-19(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*1-13-7-22-18(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/h9-13,17-18,27H,5-8H2,1-3H3;5-7,10,12-13,17-18,26H,8-9,11H2,1-3H3;2*7,9-12,16-17,26H,5-6,8H2,1-3H3/t;17-,18-;16-,17+;16-,17-/m.111/s1
• InChIKey: JKAYSQMTTUABMT-NDUVAXIOSA-N
• XLogP: 22.06
• TPSA: 156.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.82
LogP ≤ 5	22.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn([C@@H]3CC[C@@H](O)C3)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.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn([C@@H]3CC[C@H](O)C3)c2cc1C.

What is the InChIKey of 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?

The InChIKey is JKAYSQMTTUABMT-NDUVAXIOSA-N. The full InChI is InChI=1S/C23H25N3O.C23H24N2O.2C22H23N3O/c1-14-9-23-19(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;1-14-6-5-7-19(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*1-13-7-22-18(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/h9-13,17-18,27H,5-8H2,1-3H3;5-7,10,12-13,17-18,26H,8-9,11H2,1-3H3;2*7,9-12,16-17,26H,5-6,8H2,1-3H3/t;17-,18-;16-,17+;16-,17-/m.111/s1.

What are the key properties of 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?

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 has a molecular weight of 1394.82 g/mol, XLogP of 22.06, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158939352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).